R36011 last accessed: 2022-11-04

Other names: CSD, CSD - Cambridge Structural Database, Cambridge Crystallographic Data Centre

Established in 1965, the Cambridge Structural Database (CSD) is the a repository for small-molecule organic and metal-organic crystal 3D structures. Database records are automatically checked and manually curated by one of our expert in-house scientific editors. Every structure is enriched with chemical representations, as well as bibliographic, chemical and physical property information, adding further value to the raw structural data.

Webpage:

http://www.ccdc.cam.ac.uk/solutions/csd-system/components/csd/

Licence:

Name: CSD Terms and Conditions
URL: https://www.ccdc.cam.ac.uk/access-structures-terms/

Publications:

Publications
More detailed information about this field from each metasource.

The Cambridge Structural Database
PMID: 27048719
metasource: Fairsharing.org
version: FAIRsharing.org: CSD; The Cambridge Structural Database; DOI: https://doi.org/10.25504/FAIRsharing.vs7865; Last edited: Feb. 23, 2021, 1:25 p.m.; Last accessed: Jan 03 2022 7:08 p.m.

The Cambridge Structural Database: a quarter of a million crystal structures and rising
PMID: 12037359
metasource: Fairsharing.org
version: FAIRsharing.org: CSD; The Cambridge Structural Database; DOI: https://doi.org/10.25504/FAIRsharing.vs7865; Last edited: Feb. 23, 2021, 1:25 p.m.; Last accessed: Jan 03 2022 7:08 p.m.

The Cambridge Structural Database PubMed citations: 2255.

2255 articles citing: The Cambridge Structural Database

Annellated 1,3,4,2-Triazaphospholenes-Simple Modular Synthesis and a First Exploration of Ligand Properties. PMID:35897922
Ring-Opening Polymerization of L-Lactide Catalyzed by Potassium-Based Complexes: Mechanistic Studies. PMID:35893946
Anion-assisted supramolecular assemblies of zinc(II) complexes with isonicotinamide. PMID:35880001
Syntheses and crystal structures of a nitro-anthracene-isoxazole and its oxidation product. PMID:35855371
Crystal structure and Hirshfeld surface analysis of 4-bromo-2-[3-methyl-5-(2,4,6-tri-methyl-benz-yl)oxazolidin-2-yl]phenol. PMID:35855370
Crystal-structure studies of 4-phenyl-piperazin-1-ium 4-eth-oxy-benzoate monohydrate, 4-phenyl-piperazin-1-ium 4-meth-oxy-benzoate monohydrate, 4-phenyl-piperazin-1-ium 4-methyl-benzoate monohydrate and 4-phenyl-piperazin-1-ium tri-fluoro-acetate 0.12-hydrate. PMID:35855367
Synthesis and crystal structure of 2-(2-hy-droxy-phen-yl)-1,3-bis-(4-meth-oxy-benz-yl)-1,3-diazinan-5-ol. PMID:35855366
Synthesis and crystal structure of bis-[trans-di-aqua-(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ4 N 1,N 4,N 8,N 11)nickel(II)] trans-(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ4 N 1,N 4,N 8,N 11)bis-[4,4',4''-(1,3,5-tri-methyl-benzene-2,4,6-tri-yl)tris-(hydrogen phenyl-phospho-nato-κO)]nickel(II) deca-hydrate. PMID:35855365
Syntheses, crystal structures and properties of tetra-kis-(3-methyl-pyridine-κN)bis-(iso-thio-cyanato-κN)manganese(II) and tetra-kis-(3-methyl-pyridine-κN)bis-(iso-thio-cyanato-κN)iron(II). PMID:35855364
Synthesis and crystal structure of rac-2-(1,3-dioxo-isoindolin-2-yl)ethyl 4-methyl-N-phenyl-N'-(tri-iso-propyl-sil-yl)benzene-sulfondiimidoate: the first member of a new substance class. PMID:35855363
Crystal structures of methyl 3,5-di-methyl-benzoate, 3,5-bis-(bromo-meth-yl)phenyl acetate and 5-hy-droxy-benzene-1,3-dicarbaldehyde. PMID:35855362
Crystal structures of three zinc(II) halide coordination complexes with quinoline N-oxide. PMID:35855361
Crystal structure and Hirshfeld surface analysis of 2-chloro-N-(4-meth-oxy-phen-yl)acetamide. PMID:35855360
Synthesis and crystal structure of [(Sp )-(2-phenyl-ferrocen-yl)meth-yl]tri-methyl-ammonium iodide di-chloro-methane monosolvate. PMID:35855359
Crystal structure and Hirshfeld surface analysis of (E)-2-(4-bromo-phen-yl)-1-[2,2-di-bromo-1-(4-nitro-phen-yl)ethen-yl]diazene. PMID:35855357
Crystal structure and Hirshfeld surface analysis of 2,2'-(phenyl-aza-nedi-yl)bis-(1-phenyl-ethan-1-one). PMID:35855356
Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound. PMID:35844484
Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals. PMID:35844480
How to get maximum structure information from anisotropic displacement parameters obtained by three-dimensional electron diffraction: an experimental study on metal-organic frameworks. PMID:35844475
Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous system. PMID:35819579
De novo metalloprotein design. PMID:35811759
Noble Metal Complexes of a Bis-Caffeine Containing NHC Ligand. PMID:35807559
Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates. PMID:35807323
Structural and Biofunctional Insights into the Cyclo(Pro-Pro-Phe-Phe-) Scaffold from Experimental and In Silico Studies: Melanoma and Beyond. PMID:35806175
Investigation of the monopole magneto-chemical potential in spin ices using capacitive torque magnetometry. PMID:35780148
Dihydropyrazole-Carbohydrazide Derivatives with Dual Activity as Antioxidant and Anti-Proliferative Drugs on Breast Cancer Targeting the HDAC6. PMID:35745608
Fluorescent Zn(II)-Based Metal-Organic Framework: Interaction with Organic Solvents and CO2 and Methane Capture. PMID:35744975
Influence of Aliphatic Chain Length on Structural, Thermal and Electrochemical Properties of n-alkylene Benzyl Alcohols: A Study of the Odd-Even Effect. PMID:35744908
Influence of Multiple Binding Sites on the Supramolecular Assembly of N-[(3-pyridinylamino) Thioxomethyl] Carbamates. PMID:35744812
Zinc Coordination Compounds with Benzimidazole Derivatives: Synthesis, Structure, Antimicrobial Activity and Potential Anticancer Application. PMID:35743039
An Operative Electrostatic Slipping Mechanism along Macrocycle Flexibility Accelerates Guest Sliding during pseudo-Rotaxane Formation. PMID:35723426
Solvent effects on the crystallization and structure of ternary copper(ii) coordination compounds with l-threonine and 1,10-phenanthroline. PMID:35694423
The Pnictogen Bond: The Covalently Bound Arsenic Atom in Molecular Entities in Crystals as a Pnictogen Bond Donor. PMID:35684359
Molecular Dynamics Simulation of Association Processes in Aqueous Solutions of Maleate Salts of Drug-like Compounds: The Role of Counterion. PMID:35682979
Weaving a 2D net of hydrogen and halogen bonds: cocrystal of a pyrazolium bromide with tetrafluorodiiodobenzene. PMID:35662131
Tetramethylammonium Cation: Directionality and Covalency in Its Interactions with Halide Ions. PMID:35658462
New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts. PMID:35647589
Towards universal neural network potential for material discovery applicable to arbitrary combination of 45 elements. PMID:35637178
Not dark yet for strong light-matter coupling to accelerate singlet fission dynamics. PMID:35620360
Differences in the Structure and Antimicrobial Activity of Hydrazones Derived from Methyl 4-Phenylpicolinimidate. PMID:35591419
Antioxidant properties of bee propolis and an important component, galangin, described by X-ray crystal structure, DFT-D and hydrodynamic voltammetry. PMID:35584109
Feasibility of p-Doped Molecular Crystals as Transparent Conductive Electrodes via Virtual Screening. PMID:35573107
Packing Preferences of Chalcones: A Model Conjugated Pharmaceutical Scaffold. PMID:35571354
The Stibium Bond or the Antimony-Centered Pnictogen Bond: The Covalently Bound Antimony Atom in Molecular Entities in Crystal Lattices as a Pnictogen Bond Donor. PMID:35563065
9-Trifluoromethylxanthenediols: Synthesis and Supramolecular Motifs. PMID:35559143
Crystal Forms of the Antihypertensive Drug Irbesartan: A Crystallographic, Spectroscopic, and Hirshfeld Surface Analysis Investigation. PMID:35557697
Expanding pentafluorouranates: hydrothermal synthesis and characterization of β-NaUF5 and β-NaUF5·H2O. PMID:35548398
Probing the Electronic Properties and Interaction Landscapes in a Series of N-(Chlorophenyl)pyridinecarboxamides. PMID:35547941
Halogen-bonded zigzag mol-ecular network based upon 1,2-di-iodo-perchloro-benzene and the photoproduct rctt-1,3-bis-(pyridin-4-yl)-2,4-di-phenyl-cyclo-butane. PMID:35547802
Crystal structure of μ3-tetra-thio-anti-monato-tris[(cyclam)zinc(II)] tetra-thio-anti-monate aceto-nitrile disolvate dihydrate showing Zn disorder over the cyclam ring planes (cyclam = 1,4,8,11-tetra-aza-cyclo-tetra-deca-ne). PMID:35547801
A new pseudopolymorph of berberine chloride: crystal structure and Hirshfeld surface analysis. PMID:35547800
Synthesis and crystal structure of anti-10-butyl-10,11,22,23-tetra-hydro-9H,21H-5,8:15,12-bis(metheno)[1,5,11]tri-aza-cyclo-hexa-decino[1,16-a:5,6-a']di-indole. PMID:35547799
Crystal structures of six 4-(4-nitro-phenyl)-piperazin-1-ium salts. PMID:35547797
Syntheses, crystal structures and Hirshfeld surface analyses of bis-(2-mercaptobenzimidazole)-bromo- and iodo-copper(I) complexes. PMID:35547796
4-[(Benzyl-amino)-carbon-yl]-1-methyl-pyridinium bromide hemihydrate: X-ray diffraction study and Hirshfeld surface analysis. PMID:35547795
Crystal structure of bis-(ammonium) bis-[penta-aqua-(di-methyl-formamide)-zinc(II)] deca-vanadate tetra-hydrate. PMID:35547794
Crystal structure and Hirshfeld surface analysis of 1-(tert-butyl-amino)-3-mesitylpropan-2-ol hemi-hydrate. PMID:35547793
Crystal structure of 4-bromo-N-(propyl-carbamo-yl)benzene-sulfonamide. PMID:35547791
Crystal structure and photoluminescent properties of a new EuIII-phthalate-acetate coordination polymer. PMID:35547790
Synthesis, crystal structure and photophysical properties of chlorido-[(E)-3-hy-droxy-2-methyl-6-(quinolin-8-yldiazen-yl)phenolato]copper(II) monohydrate. PMID:35547789
Does the compound hexaaqua-zinc(ii)bis(hydrogensulfate)dihydrate, [Zn(H2O)6](HSO4·H2O)2, really exist? PMID:35547030
The spontaneous self-assembly of a molecular water pipe in 3D space. PMID:35546800
High-resolution crystal structure of a 20 kDa superfluorinated gold nanocluster. PMID:35545611
Revealing biomedically relevant cell and lectin type-dependent structure-activity profiles for glycoclusters by using tissue sections as an assay platform. PMID:35542469
The effect of the intramolecular C-H⋯O interactions on the conformational preferences of bis-arylsulfones - 5-HT6 receptor antagonists and beyond. PMID:35541096
Synthesis of heterometallic metal-organic frameworks and their performance as electrocatalyst for CO2 reduction. PMID:35539929
A collection of forcefield precursors for metal-organic frameworks. PMID:35539031
Experimental and theoretical study of novel amino-functionalized P(V) coordination compounds suggested as inhibitor of MPro of SARS-COV-2 by molecular docking study. PMID:35538930
Determination of H-Atom Positions in Organic Crystal Structures by NEXAFS Combined with Density Functional Theory: a Study of Two-Component Systems Containing Isonicotinamide. PMID:35537046
Decorated single-enantiomer phosphoramide-based silica/magnetic nanocomposites for direct enantioseparation. PMID:35529218
Computational design of enhanced detoxification activity of a zearalenone lactonase from Clonostachys rosea in acidic medium. PMID:35527979
Low pH constructed Co(ii) and Ni(ii) 1D coordination polymers based on Cα-substituted analogues of zoledronic acid: structural characterization, and spectroscopic and magnetic properties. PMID:35527974
Study on Hydration and Dehydration of Ezetimibe by Terahertz Spectroscopy with Humidity-Controlled Measurements and Theoretical Analysis. PMID:35522730
Multicomponent crystals of anti-tuberculosis drugs: a mini-review. PMID:35521272
Fluorescence enhancement of quinolines by protonation. PMID:35521145
X-ray absorption spectroscopy of organic sulfoxides. PMID:35519739
[Cu(POP)(N^S)][PF6] and [Cu(xantphos)(N^S)][PF6] compounds with 2-(thiophen-2-yl)pyridines. PMID:35519553
Cobalt, nickel and copper complexes with glycinamide: structural insights and magnetic properties. PMID:35518873
Revisiting the photochemical synthesis of [FeFe]-hydrogenase mimics: reaction optimization, mechanistic study and electrochemical behaviour. PMID:35518225
Quantitative analysis of hydrogen and chalcogen bonds in two pyrimidine-5-carbonitrile derivatives, potential DHFR inhibitors: an integrated crystallographic and theoretical study. PMID:35517953
Syntheses, spectroscopic, redox, and structural properties of homoleptic Iron(III/II) dithione complexes. PMID:35517554
From cyclic amines and acetonitrile to amidine zinc(ii) complexes. PMID:35517198
Mononuclear gold(iii) complexes with diazanaphthalenes: the influence of the position of nitrogen atoms in the aromatic rings on the complex crystalline properties. PMID:35517158
Complexation and bonding studies on [Ru(NO)(H2O)5]3+ with nitrate ions by using density functional theory calculation. PMID:35516215
Solving the enigma of weak fluorine contacts in the solid state: a periodic DFT study of fluorinated organic crystals. PMID:35515880
Identifying misbonded atoms in the 2019 CoRE metal-organic framework database. PMID:35515793
Nanoporous materials with predicted zeolite topologies. PMID:35515631
The shiny side of copper: bringing copper(i) light-emitting electrochemical cells closer to application. PMID:35514545
Synthesis and characterization of the `Japanese rice-ball'-shaped Molybdenum Blue Na4[Mo2O2(OH)4(C6H4NO2)2]2[Mo120Ce6O366H12(OH)2(H2O)76]∼200H2O. PMID:35510436
Ab initio neural network MD simulation of thermal decomposition of a high energy material CL-20/TNT. PMID:35506927
Chiral Lanthanum Metal-Organic Framework with Gated CO2 Sorption and Concerted Framework Flexibility. PMID:35503249
Incorporating Target-Specific Pharmacophoric Information into Deep Generative Models for Fragment Elaboration. PMID:35499971
Coordination complexes of zinc and manganese based on pyridine-2,5-dicarboxylic acid N-oxide: DFT studies and antiproliferative activities consideration. PMID:35496427
catena-Poly[[tetra-kis-(3,5-dimethyl-1H-pyrazole-κN 2)copper(II)]-μ2-sulfato-κ2 O:O']: crystal structure and Hirshfeld surface analysis of a CuII coordination polymer. PMID:35492287
Crystal structure of 1H-imidazole-1-methanol. PMID:35492285
Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-di-bromo-1-(2-nitro-phen-yl)ethen-yl]-2-(4-fluoro-phen-yl)diazene. PMID:35492284
Crystal structures of anhydrous and hydrated ceftibuten. PMID:35492283
Crystal structure of 2-(2,5-di-meth-oxy-phen-yl)benzo[d]thia-zole. PMID:35492282
Crystal structure of racemic (R/S,E)-2-(4-hy-droxy-phen-yl)-4-(2-phenyl-hydrazin-1-yl-idene)chromane-5,7-diol ethanol monosolvate. PMID:35492281
Structural study of bioisosteric derivatives of 5-(1H-indol-3-yl)-benzotriazole and their ability to form chalcogen bonds. PMID:35492280
Tetra-nuclear copper(II) complex of 2-hydroxy-N,N'-bis-[1-(2-hy-droxy-phen-yl)ethyl-idene]-propane-1,3-di-amine. PMID:35492279
Crystal structure of 2-(benzo[d]thia-zol-2-yl)-3,3-bis-(ethyl-sulfan-yl)acrylo-nitrile. PMID:35492278
Crystal structure of N-(1H-indol-2-yl-methyl-idene)-4-meth-oxy-aniline. PMID:35492277
Crystal structure, Hirshfeld surface and computational study of 1-(9,10-dioxo-9,10-di-hydroanthracen-1-yl)-3-propano-ylthio-urea. PMID:35492276
Crystal structure, Hirshfeld surface analysis, inter-action energy and DFT calculations and energy frameworks of methyl 6-chloro-1-methyl-2-oxo-1,2-di-hydro-quinoline-4-carboxyl-ate. PMID:35492275
Crystal structure and Hirshfeld surface analysis of tris-(acetohydrazide-κ2 N,O)(nitrato-κO)(nitrato-κ2 O,O')terbium(III) nitrate. PMID:35492274
Crystal structure and Hirshfeld surface analysis of 7,7-dimethyl-2-phenyl-3,3a,4,6,7,8,9,9a-octa-hydro-1H-benzo[f]iso-indole-1,5(2H)-dione. PMID:35492273
Crystal structure and Hirshfeld surface analysis of 5-(5-phenyl-1,2-oxazol-3-yl)-1,3,4-thia-diazol-2-amine. PMID:35492272
Crystal structure of tetra-kis-(μ-4-benzyl-4H-1,2,4-triazole-κ2 N 1:N 2)tetra-fluoridodi-μ2-oxido-dioxidodisilver(I)divanadium(V). PMID:35492271
Organic-inorganic hybrid mixed-halide ZnII and CdII tetra-halometallates with the 2-methyl-imidazo[1,5-a]pyridinium cation. PMID:35492270
Crystal structure of (E)-3-({6-[2-(4-chloro-phen-yl)ethen-yl]-3-oxo-2,3-di-hydro-pyridazin-4-yl}meth-yl)pyridin-1-ium chloride dihydrate. PMID:35492268
Bis(catecholato-κ2 O,O')bis-(dimethyl sulfoxide-κO)titanium(IV). PMID:35492266
Crystal structure and Hirshfeld surface analysis of dimethyl 3,3'-{[(1E,2E)-ethane-1,2-diyl-idene]bis(aza-nylyl-idene)}bis-(4-methyl-benzoate). PMID:35492265
Crystal structure and Hirshfeld surface analysis of 2-(2-hy-droxy-phen-yl)quinoline-6-sulfonamide. PMID:35492264
Crystal structure of cis-7,8-dihy-droxy-5,10,15,20-tetra-phenyl-chlorin and its zinc(II)-ethyl-enedi-amine complex. PMID:35492263
Structure determination of amyrin isomers in cuticular waxes: a combined DFT/vibrational spectroscopy methodology. PMID:35492148
The first amorphous and crystalline yttrium lactate: synthesis and structural features. PMID:35480270
Structural diversity in the coordination compounds of cobalt, nickel and copper with N-alkylglycinates: crystallographic and ESR study in the solid state. PMID:35479809
Selecting a stable solid form of remdesivir using microcrystal electron diffraction and crystal structure prediction. PMID:35479679
Steric effects vs. electron delocalization: a new look into the stability of diastereomers, conformers and constitutional isomers. PMID:35479364
[(3-Nitro-1H-1,2,4-triazol-1-yl)-NNO-azoxy]furazans: energetic materials containing an N(O)[double bond, length as m-dash]N-N fragment. PMID:35479050
Supramolecular D⋯A-layered structures based on germanium complexes with 2,3-dihydroxynaphthalene and N,N'-bidentate ligands. PMID:35478811
In acid-aminopyrimidine continuum: experimental and computational studies of furan tetracarboxylate-2-aminopyrimidinium salt. PMID:35478783
Remarkable Nonlinear Properties of a Novel Quinolidone Derivative: Joint Synthesis and Molecular Modeling. PMID:35458577
Metal Coordination Enhances Chalcogen Bonds: CSD Survey and Theoretical Calculations. PMID:35457005
Antimicrobial Properties of Amino-Acid-Derived N-Heterocyclic Carbene Silver Complexes. PMID:35456582
GEOM, energy-annotated molecular conformations for property prediction and molecular generation. PMID:35449137
TADF: Enabling luminescent copper(i) coordination compounds for light-emitting electrochemical cells. PMID:35433007
Remarkable stability of a molecular ruthenium complex in PEM water electrolysis. PMID:35432912
Behavior of Occupied and Void Space in Molecular Crystal Structures at High Pressure. PMID:35431662
Exploring Photoswitchable Properties of Two Nitro Nickel(II) Complexes with (N,N,O)-Donor Ligands and Their Copper(II) Analogues. PMID:35430817
Iodine(i) complexes incorporating sterically bulky 2-substituted pyridines. PMID:35424827
Coordination versus hydrogen bonds in the structures of different tris(pyridin-2-yl)phosphoric triamide derivatives. PMID:35423343
De Novo Crystal Structure Determination from Machine Learned Chemical Shifts. PMID:35416661
Powder X-ray diffraction as a powerful tool to exploit in organic electronics: shedding light on the first N,N',N''-trialkyldiindolocarbazole. PMID:35411863
Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions. PMID:35411858
Amorphous Inclusion Complexes: Molecular Interactions of Hesperidin and Hesperetin with HP-Β-CD and Their Biological Effects. PMID:35409360
Rotamers in Crystal Structures of Xylitol, D-Arabitol and L-Arabitol. PMID:35409233
The Role of Hydrogen Bonds in Interactions between [PdCl4]2- Dianions in Crystal. PMID:35408543
Anticooperativity of Multiple Halogen Bonds and Its Effect on Stoichiometry of Cocrystals of Perfluorinated Iodobenzenes. PMID:35401054
Supramolecular Self-Assembly Mediated by Multiple Hydrogen Bonds and the Importance of C-S···N Chalcogen Bonds in N'-(Adamantan-2-ylidene)hydrazide Derivatives. PMID:35382346
Crystal structures of two Co(NCS)2 urotropine coordination compounds with different Co coordinations. PMID:35371555
Crystal structure of tris-(4,7-diphenyl-1,10-phenanthroline-κ2 N,N')cobalt(III) tris-(hexa-fluoro-phosphate) monohydrate. PMID:35371554
Crystal structure and Hirshfeld surface analysis of 2-oxo-2-phenyl-ethyl 3-nitroso-2-phenyl-imidazo[1,2-a]pyridine-8-carboxyl-ate. PMID:35371553
Crystal structure of 1,1',2,2',4,4'-hexa-iso-propyl-magnesocene. PMID:35371551
Crystal structure and Hirshfeld surface analysis of 5-acetyl-2-amino-4-(4-bromo-phen-yl)-6-oxo-1-phenyl-1,4,5,6-tetra-hydro-pyridine-3-carbo-nitrile. PMID:35371550
Crystal structures of two dioxomolybdenum complexes stabilized by salan ligands featuring phenyl and cyclo-hexyl backbones. PMID:35371549
Crystal structures of N-[4-(tri-fluoro-meth-yl)phen-yl]benzamide and N-(4-meth-oxy-phen-yl)benz-amide at 173 K: a study of the energetics of conformational changes due to crystal packing. PMID:35371548
Synthesis and crystal structure of poly[[di-μ3-tetra-thio-anti-monato-tris-[(cyclam)cobalt(II)]] aceto-nitrile disolvate dihydrate] (cyclam = 1,4,8,11-tetra-aza-cyclo-tetra-deca-ne). PMID:35371547
Crystal structures and Hirshfeld surface analysis of 5-amino-1-(4-meth-oxy-phen-yl)pyrazole-4-carb-ox-ylic acid and 5-amino-3-(4-meth-oxy-phen-yl)isoxazole. PMID:35371546
Distorted zinc coordination polyhedra in bis-(1-eth-oxy-2-{[(2-meth-oxy-eth-yl)imino]-meth-yl}propan-1-olato)zinc, a possible CVD precursor for zinc oxide thin films. PMID:35371543
Novel three-dimensional coordination polymer of 2-(1,3,5-tri-aza-7-phospho-niatri-cyclo-[3.3.1.13,7]decan-7-yl)ethanoic acid with silver(I) tetra-fluoro-borate. PMID:35371541
Crystal structure of (7-{[bis-(pyridin-2-ylmeth-yl)amino-κ3 N,N',N'']meth-yl}-5-chloro-quinolin-8-ol)di-bromidozinc(II). PMID:35371540
Crystal structure and Hirshfeld surface analysis of 2-amino-4-(4-meth-oxy-phen-yl)-6-oxo-1-phenyl-1,4,5,6-tetra-hydro-pyridine-3-carbo-nitrile. PMID:35371539
Single-crystal structure analysis of non-deuterated triglycine sulfate by neutron diffraction at 20 and 298 K: a new disorder model for the 298 K structure. PMID:35371538
Trends in coordination of rhenium organometallic complexes in the Protein Data Bank. PMID:35371500
Fragmentation and transferability in Hirshfeld atom refinement. PMID:35371499
Updated restraint dictionaries for carbohydrates in the pyranose form. PMID:35362468
Exploration of inhibitors of the bacterial LexA repressor-protease. PMID:35351585
Fluorogenic Detection of Sulfite in Water by Using Copper(II) Azacyclam Complexes. PMID:35335216
Synthesis and Structural Characterization of Pyridine-2,6-dicarboxamide and Furan-2,5-dicarboxamide Derivatives. PMID:35335183
Cleaving Method for Molecular Crystals and Its Application to Calculation of the Surface Free Energy of Crystalline β-d-Mannitol at Room Temperature. PMID:35324191
Discovering structure-property relationships for the phonon band structures of hydrocarbon-based organic semiconductor crystals: the instructive case of acenes. PMID:35310857
MOFSimplify, machine learning models with extracted stability data of three thousand metal-organic frameworks. PMID:35277533
Different Topologies of Hg(II)-Bispidine 1D Coordination Polymers: Dynamic Behavior in Solvent Adsorption and Exchange Processes. PMID:35274771
Computational Screening of Metal-Organic Frameworks for Ethylene Purification from Ethane/Ethylene/Acetylene Mixture. PMID:35269357
The Phosphorus Bond, or the Phosphorus-Centered Pnictogen Bond: The Covalently Bound Phosphorus Atom in Molecular Entities and Crystals as a Pnictogen Bond Donor. PMID:35268588
Hybrid Synthetic and Computational Study of an Optimized, Solvent-Free Approach to Curcuminoids. PMID:35252716
Solar energy conversion using first row d-block metal coordination compound sensitizers and redox mediators. PMID:35222908
Tailoring Chlorthalidone Aqueous Solubility by Cocrystallization: Stability and Dissolution Behavior of a Novel Chlorthalidone-Caffeine Cocrystal. PMID:35214066
Tuning Photophysical Properties by p-Functional Groups in Zn(II) and Cd(II) Complexes with Piperonylic Acid. PMID:35209159
The Bifurcated σ-Hole···σ-Hole Stacking Interactions. PMID:35209040
Structural Characterization of Multicomponent Crystals Formed from Diclofenac and Acridines. PMID:35208056
Stars and stripes: hexatopic tris(3,2':6',3''-terpyridine) ligands that unexpectedly form one-dimensional coordination polymers. PMID:35177954
Interaction of Docetaxel with Phosphatidylcholine Membranes: A Combined Experimental and Computational Study. PMID:35175383
New Insight into Dearomatization and Decarbonylation of Antitubercular 4H-Benzo[e][1,3]thiazinones: Stable 5H- and 7H-Benzo[e][1,3]thiazines. PMID:35170242
Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron-Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco. PMID:35167749
Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds. PMID:35165288
Mononuclear Transition Metal Cymantrenecarboxylates as Precursors for Spinel-Type Manganites. PMID:35164348
Comparison of Proton Acceptor and Proton Donor Properties of H2O and H2O2 in Organic Crystals of Drug-like Compounds: Peroxosolvates vs. Crystallohydrates. PMID:35163982
Silver(I)-Tazobactam Frameworks with Improved Antimicrobial Activity. PMID:35145956
5-Amino-1H-benzimidazole-2(3H)-thione: mol-ecular, crystal structure and Hirshfeld surface analysis. PMID:35145757
Crystal structure and Hirshfeld surface analysis of 5-acetyl-3-amino-6-methyl-N-phenyl-4-[(E)-2-phenyl-ethen-yl]thieno[2,3-b]pyridine-2-carbox-amide. PMID:35145756
Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hy-droxy-8-(4-meth-oxyphen-yl)-1,6-dimethyl-5,6,7,8-tetra-hydro-isoquinolin-3-yl-]sulfan-yl}acetic acid ethyl ester. PMID:35145755
Crystal structure of poly[[di-aqua-tetra-μ2-cyanido-platinum(II)iron(II)] methanol 4/3-solvate]: a three-dimensional Hofmann clathrate analogue. PMID:35145754
The mol-ecular and crystal structures of 2-(3-hy-droxy-prop-yl)benzimidazole and its nitrate salt. PMID:35145753
Crystal structure of hexa-sodium tetra-serinolium paratungstate B deca-hydrate, [Na6{(CH2OH)2CHNH3}4][W12O40(OH)2]·10H2O. PMID:35145752
Crystal structure and Hirshfeld surface analysis of the hydrated 2:1 adduct of piperazine-1,4-diium 3,5-di-nitro-2-oxidobenzoate and piperazine. PMID:35145750
An ortho-rhom-bic polymorph of 2-(1,3,5-di-thia-zinan-5-yl)ethanol or MEA-di-thia-zine. PMID:35145749
Crystal structures of three N,N,N'-tris-ubstituted thio-ureas for reactivity-controlled nanocrystal synthesis. PMID:35145748
Crystal structure, DFT and Hirshfeld surface analysis of N-acetyl-t-3-methyl-r-2,c-6-di-phenyl-piperidine. PMID:35145747
NiII mol-ecular complex with a tetra-dentate amino-guanidine-derived Schiff base ligand: structural, spectroscopic and electrochemical studies and photoelectric response. PMID:35145746
Syntheses and crystal structures of 2-(p-tol-yl)-1H-perimidine hemihydrate and 1-methyl-2-(p-tol-yl)-1H-perimidine. PMID:35145745
Redetermination of the structure of 2-amino-8-thia-1,5-di-aza-spiro-[4.5]dec-1-en-5-ium chloride monohydrate. PMID:35145744
Crystal structure of a three-dimensional neodymium(III) coordination polymer, [Nd2(H2O)6(glutarato)(SO4)2] n. PMID:35145743
Crystal structure of a tri-fluoro-methyl benzoato quadruple-bonded dimolybdenum complex. PMID:35145742
Synthesis, crystal structure and Hirshfeld surface analysis of 1-ferrocenylundecane-1,11-diol. PMID:35145741
Crystal structure from X-ray powder diffraction data, DFT-D calculation, Hirshfeld surface analysis, and energy frameworks of (RS)-trichlorme-thia-zide. PMID:35145740
Crystal structure and Hirshfeld surface analysis of 1-[(benzyl-dimethyl-sil-yl)meth-yl]-1-ethyl-piperidin-1-ium ethane-sulfonate. PMID:35145739
Crystal structure and Hirshfeld surface analysis of (S)-N-methyl-1-phenyl-ethan-1-aminium chloride. PMID:35145738
Synthesis, crystal structure and Hirshfeld surface analysis of dimethyl 3-(3-bromo-phen-yl)-6-methyl-7-oxo-3,5,6,7-tetra-hydro-pyrazolo-[1,2-a]pyrazole-1,2-di-carboxyl-ate. PMID:35145737
Crystal structure and Hirshfeld surface analysis of (Z)-4-{[4-(3-methyl-3-phenyl-cyclo-but-yl)thia-zol-2-yl]amino}-4-oxobut-2-enoic acid. PMID:35145736
4-[(Benzyl-amino)-carbon-yl]-1-methyl-pyridinium halogenide salts: X-ray diffraction study and Hirshfeld surface analysis. PMID:35145735
Bis[3-(anthracen-9-yl)pentane-2,4-dionato-κ2 O,O'](N,N-di-methyl-formamide-κO)[tris-(pyrazol-1-yl-κN 2)hydroborato]europium(III). PMID:35145732
A tetra-nuclear nickel(II) complex, [Ni4(L)4](ClO4)4·C2H3N·2H2O, with an asymmetric Ni4O4 open-cubane-like core. PMID:35145731
MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning. PMID:35104033
Redox-Switchable Allosteric Effects in Molecular Clusters. PMID:35098225
Slow Magnetic Relaxation and Luminescent Properties of Mononuclear Lanthanide-Substituted Keggin-Type Polyoxotungstates with Compartmental Organic Ligands. PMID:35084833
Synthesis and structure of a new bulky bis-(alkoxide) ligand on a terphenyl platform. PMID:35079433
Crystal structure and mol-ecular docking study of diethyl 2,2'-({[(1E,1'E)-(hydrazine-1,2-diyl-idene)bis-(methanylyl-idene)]bis-(4,1-phenyl-ene)}bis-(-oxy))di-acetate. PMID:35079432
Crystal structure and Hirshfeld surface analysis of 6,6'-((1E,1'E)-{[1,4-phenyl-enebis(methyl-ene)]bis(aza-nylyl-idene)}bis-(methane-ylyl-idene))bis-(2-meth-oxy-phenol). PMID:35079431
Synthesis, crystal structure and Hirshfeld surface analysis of 2-(perfluoro-phen-yl)acetamide in comparison with some related compounds. PMID:35079430
Synthesis, crystal structure and thermal properties of bis-(1,3-di-cyclo-hexyl-thio-urea-κS)bis(iso-thiocyanato-κN)cobalt(II). PMID:35079428
Crystal structure of di-ethano-lbis(thio-cyanato)-bis(urotropine)cobalt(II) and tetra-ethano-lbis(thio-cyanato)-cobalt(II)-urotropine (1/2). PMID:35079427
Synthesis and crystal structures of three Schiff bases derived from 3-formyl-acetyl-acetone and o-, m- and p-amino-benzoic acid. PMID:35079425
Synthesis and crystal structure of (E)-2-benzyl-1,3-di-phenyl-iso-thio-uronium iodide. PMID:35079424
Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-N-phenyl-3,4-di-hydro-quinazoline-2-carbo-thio-amide. PMID:35079423
Bis(η5-cyclo-penta-dien-yl)(2-{[(2-meth-oxy-phen-yl)imino]-meth-yl}phenolato-κ3 O,N,O')terbium. PMID:35079422
Crystal structure of a trigonal polymorph of aqua-dioxidobis(pentane-2,4-dionato-κ2 O,O')uranium(VI). PMID:35079421
Crystal structure of N,N,N',N'-tetra-methyl-ethane-di-amine. PMID:35079420
(R)-Baclofen [(R)-4-amino-3-(4-chloro-phen-yl)butanoic acid]. PMID:35079419
Crystal structure and Hirshfeld surface analysis of 3-(hy-droxy-meth-yl)-3-methyl-2,6-di-phenyl-piperidin-4-one. PMID:35079418
Crystal structures and Hirshfeld surface analyses of bis-(4,5-di-hydro-furan-2-yl)di-methyl-silane and (4,5-di-hydro-furan-2-yl)(meth-yl)di-phenyl-silane. PMID:35079417
Crystal structure of a dicationic PdII dimer containing a 2-[(diisopropylphosphanyl)methyl]quinoline-8-thiolate pincer ligand. PMID:35079416
Crystal structure and Hirshfeld surface analysis of 6-((E)-2-{4-[2-(4-chloro-phen-yl)-2-oxoeth-oxy]phen-yl}ethen-yl)-4,5-di-hydro-pyridazin-3(2H)-one. PMID:35079414
Crystal structure, Hirshfeld surface analysis and DFT study of 2,2''-({[(1E,1'E)-(diselanedi-yl)bis-(2,1-phenyl-ene)]bis-(methane-ylyl-idene)}bis-(aza-neylyl-idene))bis-[3',6'-bis-(di-ethyl-amino)-4a',9a'-di-hydro-spiro-[isoindoline-1,9'-xanthen]-3-one]. PMID:35079413
Binding Interactions in Copper, Silver and Gold π-Complexes. PMID:35076112
The Apparently Unreactive Substrate Facilitates the Electron Transfer for Dioxygen Activation in Rieske Dioxygenases. PMID:35072969
Native Cyclodextrins as Complexation Agents for Pterostilbene: Complex Preparation and Characterization in Solution and in the Solid State. PMID:35056903
Inclusion Scenarios and Conformational Flexibility of the SSRI Paroxetine as Perceived from Polymorphism of β-Cyclodextrin-Paroxetine Complex. PMID:35056155
Synthesis, Crystallographic, Quantum Chemical, Antitumor, and Molecular Docking/Dynamic Studies of 4-Hydroxycoumarin-Neurotransmitter Derivatives. PMID:35055194
Reactive Oxygen Species Production Is Responsible for Antineoplastic Activity of Osmium, Ruthenium, Iridium and Rhodium Half-Sandwich Type Complexes with Bidentate Glycosyl Heterocyclic Ligands in Various Cancer Cell Models. PMID:35054999
The Mechanochemical Synthesis and Activation of Carbon-Rich π-Conjugated Materials. PMID:35048569
Chemical crystallography by serial femtosecond X-ray diffraction. PMID:35046599
Role of Anionic Backbone in NHC-Stabilized Coinage Metal Complexes: New Precursors for Atomic Layer Deposition. PMID:35044704
Simplified quality assessment for small-molecule ligands in the Protein Data Bank. PMID:35026162
Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins. PMID:35020376
Terminal and Internal Alkyne Complexes and Azide-Alkyne Cycloaddition Chemistry of Copper(I) Supported by a Fluorinated Bis(pyrazolyl)borate. PMID:35011246
Relationship between the Crystal Structure and Tuberculostatic Activity of Some 2-Amidinothiosemicarbazone Derivatives of Pyridine. PMID:35009495
Studies of the Formation and Stability of Ezetimibe-Cyclodextrin Inclusion Complexes. PMID:35008881
Resonance-Assisted Hydrogen Bond-Revisiting the Original Concept in the Context of Its Criticism in the Literature. PMID:35008659
Understanding the Adhesion Mechanism of Hydroxyapatite-Binding Peptide. PMID:34995466
Backbone distortions in lactam-bridged helical peptides. PMID:34984761
Psilocybin: crystal structure solutions enable phase analysis of prior art and recently patented examples. PMID:34982048
rmc-discord: reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals. PMID:34963773
Automated prediction of lattice parameters from X-ray powder diffraction patterns. PMID:34963768
Drug Repurposing: Deferasirox Inhibits the Anti-Apoptotic Activity of Mcl-1. PMID:34949914
Decoding the Structure of Non-Proteinogenic Amino Acids: The Rotational Spectrum of Jet-Cooled Laser-Ablated Thioproline. PMID:34946666
pyKVFinder: an efficient and integrable Python package for biomolecular cavity detection and characterization in data science. PMID:34930115
The First Sulfate-Pillared Hybrid Ultramicroporous Material, SOFOUR-1-Zn, and Its Acetylene Capture Properties. PMID:34929064
The first coordination complex of (5R,6R,7S)-5-(furan-2-yl)-7-phenyl-4,5,6,7-tetra-hydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine with zinc(II) acetate-chloride. PMID:34925907
Tautomerism troubles: proton transfer modifies the stereochemical assignments in diastereoisomeric structures of spiro-cyclic 5-methyl-2H-imidazol-4-amine dimers. PMID:34925905
Crystal structure and Hirshfeld surface analysis of the anionic tetra-kis-complex of lanthanum(III) NMe4LaL 4 with the CAPh-ligand dimeth-yl (2,2,2-tri-chloro-acet-yl)phospho-ramidate. PMID:34925904
Crystal structure of 9-amino-acridinium chloride N,N-di-methyl-formamide monosolvate. PMID:34925903
Crystal structure of 1,1'-(pyridine-2,6-di-yl)bis-[N-(pyridin-2-ylmeth-yl)methanaminium] dichloride dihydrate. PMID:34925901
A second solvatomorph of poly[[μ4-N,N'-(1,3,5-oxadiazinane-3,5-di-yl)bis-(carbamoyl-methano-ato)]nickel(II)dipotassium]: crystal structure, Hirshfeld surface analysis and semi-empirical geometry optimization. PMID:34925900
Fluorenonophane chloro-benzene solvate: mol-ecular and crystal structures. PMID:34925899
Crystal structure and Hirshfeld surface analysis of 3-[2-(3,5-di-methyl-phen-yl)hydrazinyl-idene]benzo-furan-2(3H)-one. PMID:34925898
A bis-chelate o-vanillin-2-ethano-lamine copper(II) complex bearing both imine and amine forms of the ligand. PMID:34925896
Crystal structure and Hirshfeld surface analysis of 2-{[(E)-(3-cyclo-butyl-1H-1,2,4-triazol-5-yl)imino]-meth-yl}phenol. PMID:34925895
Synthesis and crystal structure of racemic (R*,R*)-2,2'-(1,4-phenyl-ene)bis-(3-phenyl-2,3,5,6-tetra-hydro-4H-1,3-thia-zin-4-one). PMID:34925894
Crystal structures of the gold NHC complex bis-(4-bromo-1,3-di-ethyl-imidazol-2-yl-idene)gold(I) iodide and its 1:1 adduct with trans-bis-(4-bromo-1,3-diethyl-imidazol-2-yl-idene)di-iodido-gold(III) iodide. PMID:34925891
Two metal-organic frameworks based on Sr2+ and 1,2,4,5-tetra-kis-(4-carb-oxy-phen-yl)benzene linkers. PMID:34925890
Crystal structure of (+)-(1S,5S,6S,7S,10S,11S,16S)-16-hy-droxy-7-(meth-oxy-meth-oxy)-11,15,18,18-tetra-methyl-3,13-dioxo-2,4-dioxa-tetra-cyclo[12.3.1.01,5.06,11]octa-dec-14-en-10-yl benzoate. PMID:34925888
Tris[tri-phenyl-anti-mony(V)]hexa(μ-oxido)-tellurium(VI): a mol-ecular complex with six Te-O-Sb bridges. PMID:34925887
Salts of 4-[(benzyl-amino)-carbon-yl]-1-methyl-pyridinium and iodide anions with different cation:iodine stoichiometric ratios. PMID:34925885
N-tert-Butyl-2-{2-[2-(4-chloro-phen-yl)-4-hy-droxy-1-(5-methyl-isoxazol-3-yl)-5-oxo-2,5-di-hydro-1H-pyrrol-3-yl]-N-(4-meth-oxy-phen-yl)acetamido}-2-(4-meth-oxy-phen-yl)acetamide methanol monosolvate: single-crystal X-ray diffraction study and Hirshfeld surface analysis. PMID:34925883
Crystal structures and Hirshfeld analysis of 4,6-di-bromo-indole-nine and its quaternized salt. PMID:34925882
Crystal structure of a TbIII-CuII glycine-hydroxamate 15-metallacrown-5 sulfate complex. PMID:34925881
Solubility Enhancement of Antidiabetic Drugs Using a Co-Crystallization Approach. PMID:34921592
A Reactive, Photogenerated High-Spin (S = 2) FeIV(O) Complex via O2 Activation. PMID:34913683
Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening. PMID:34910455
N═N Bond Cleavage by Tantalum Hydride Complexes: Mechanistic Insights and Reactivity. PMID:34890181
Exploring Orthogonality between Halogen and Hydrogen Bonding Involving Benzene. PMID:34885707
Single-Crystal X-ray and Solid-State NMR Characterisation of AND-1184 and Its Hydrochloride Form. PMID:34885329
Influence of Incorporation of Different dn-Electron Metal Cations into Biologically Active System on Its Biological and Physicochemical Properties. PMID:34884712
Evaluation of Halogenopyridinium Cations as Halogen Bond Donors. PMID:34880714
Formation and Reactivity of a Hexahydridosilicate [SiH6 ]2- Coordinated by a Macrocycle-Supported Strontium Cation. PMID:34874085
Crystal structures of Zn(cyclam)I2 (second monoclinic polymorph) and Zn(cyclam)I(I3). PMID:34868660
Syntheses and crystal structures of two copper(I)-halide π,σ-coordination compounds based on 2-[(prop-2-en-1-yl)sulfan-yl]pyridine. PMID:34868659
Crystal structure of trans-di-aqua-(1,4,8,11-tetra-aza-undeca-ne)nickel(II) bis-(pyridine-2,6-di-carboxyl-ato)nickel(II). PMID:34868658
Crystal structure, Hirshfeld surface and frontier mol-ecular orbital analysis of 9-(3-bromo-4-hy-droxy-5-meth-oxy-phen-yl)-3,3,6,6-tetra-methyl-3,4,5,6,7,9-hexa-hydro-1H-xanthene-1,8(2H)-dione. PMID:34868657
Crystal structure, Hirshfeld surface analysis and DFT studies of tetra-kis-(μ-3-nitro-benzoato-κ2 O 1:O 1')bis-[(N,N-di-methyl-formamide-κO)copper(II)] di-methyl-formamide disolvate. PMID:34868656
Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-di-chloro-1-(4-fluoro-phen-yl)ethen-yl]-2-(2,4-di-chloro-phen-yl)diazene. PMID:34868655
Crystal structure and Hirshfeld surface analysis of di-μ-chlorido-bis-[(aceto-nitrile-κN)chlorido-(ethyl 5-methyl-1H-pyrazole-3-carboxyl-ate-κ2 N 2,O)copper(II)]. PMID:34868654
Role of pK a in establishing the crystal structures of six hydrogen-bonded compounds of 4-methyl-quinoline with different isomers of chloro- and nitro-substituted benzoic acids. PMID:34868653
Crystal structure of [{[Ni(C10H24N4)][Ni(CN)4]}·2H2O] n , a one-dimensional coordination polymer formed from the [Ni(cyclam)]2+ cation and the [Ni(CN)4]2- anion. PMID:34868652
Crystal structure studies of 4-ethyl-piperazin-1-ium 3,5-di-nitro-benzoate, 4-methyl-piperazin-1-ium 3,5-di-nitro-benzoate and 4-methyl-piperazin-1-ium 4-iodo-benzoate. PMID:34868651
Synthesis and crystal structure of a solvated CoIII complex with 2-hy-droxy-3-meth-oxy-benzaldehyde thio-semicarbazone ligands. PMID:34868650
Crystal structure and Hirshfeld surface analysis of bis-[(eth-oxy-methane-thio-yl)sulfanido](N,N,N',N'-tetra-methyl-ethane-1,2-di-amine)-mercury(II). PMID:34868649
Crystal structures of two alanyl-piperidine analogues. PMID:34868643
Crystal structure of 2-oxo-1,2-di-phenyl-ethyl diiso-propyl-carbamate. PMID:34868642
Crystal structure and Hirshfeld surface analysis of (Z)-2-{[(2,4-di-methyl-phen-yl)imino]-meth-yl}-4-methyl-phenol. PMID:34868641
Synthesis and crystal structure of di-aqua-bis-(hexa-methyl-enetramine-κN)bis-(thio-cyanato-κN)cobalt(II)-hexa-methyl-ene-tetra-mine-aceto-nitrile (1/2/2). PMID:34868640
Crystal structure of methyl 1,3-benzoxazole-2-carboxyl-ate. PMID:34868639
Crystal structure and Hirshfeld surface analysis of (3aSR,6RS,6aSR,7RS,11bSR,11cRS)-2,2-dibenzyl-2,3,6a,11c-tetra-hydro-1H,6H,7H-3a,6:7,11b-di-epoxy-dibenzo[de,h]isoquinolin-2-ium tri-fluoro-methane-sulfonate. PMID:34868638
Synthesis, crystal structure and Hirshfeld surface analysis of (4-methyl-phen-yl)[1-(penta-fluoro-phen-yl)-5-(tri-fluoro-meth-yl)-1H-1,2,3-triazol-4-yl]methanone. PMID:34868637
Solid-State Study of the Structure, Dynamics, and Thermal Processes of Safinamide Mesylate─A New Generation Drug for the Treatment of Neurodegenerative Diseases. PMID:34856803
Sterically Crowded Tris(2-(trimethylsilyl)phenyl)phosphine - Is it Still a Ligand? PMID:34856017
Structure of a Fe4O6-Heteraadamantane-Type Hexacation Stabilized by Chelating Organophosphine Oxide Ligands. PMID:34832242
Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results. PMID:34830239
Bayesian probabilistic assignment of chemical shifts in organic solids. PMID:34826232
Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2°AP. PMID:34804552
Ultrasound-assisted synthesis of water-soluble monosubstituted diruthenium compounds. PMID:34798526
DockStream: a docking wrapper to enhance de novo molecular design. PMID:34789335
Comparative Study of Antioxidant and Pro-Oxidant Properties of Homoleptic and Heteroleptic Copper Complexes with Amino Acids, Dipeptides and 1,10-Phenanthroline: The Quest for Antitumor Compounds. PMID:34770929
Vanadium(IV) Complexes with Methyl-Substituted 8-Hydroxyquinolines: Catalytic Potential in the Oxidation of Hydrocarbons and Alcohols with Peroxides and Biological Activity. PMID:34770772
Applying Active Learning to the Screening of Molecular Oxygen Evolution Catalysts. PMID:34770771
Antimicrobial and Anticancer Application of Silver(I) Dipeptide Complexes. PMID:34770744
Guest-mediated phase transitions in a flexible pillared-layered metal-organic framework under high-pressure. PMID:34760164
Halogen and Hydrogen Bond Motifs in Ionic Cocrystals Derived from 3-Halopyridinium Halogenides and Perfluorinated Iodobenzenes. PMID:34759783
High-throughput virtual screening for organic electronics: a comparative study of alternative strategies. PMID:34745630
Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles. PMID:34745533
The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling. PMID:34728757
Development of an Amino Sugar-Based Supramolecular Hydrogelator with Reduction Responsiveness. PMID:34723267
Manganese(I) tricarbonyl complexes as potential anticancer agents. PMID:34713347
Se⋅⋅⋅O/S and S⋅⋅⋅O Chalcogen Bonds in Small Molecules and Proteins: A Combined CSD and PDB Study. PMID:34693623
RCSB Protein Data Bank: Celebrating 50 years of the PDB with new tools for understanding and visualizing biological macromolecules in 3D. PMID:34676613
Crystal structure of caesium tetra-methyl-dithio-imidodiphosphinate. PMID:34667638
Crystal structure of 2-{[5-amino-1-(phenyl-sulfon-yl)-1H-pyrazol-3-yl]-oxy}-1-(4-methyl-phen-yl)ethan-1-one. PMID:34667637
Crystal structure and Hirshfeld surface analysis of 2,2,2-tri-chloro-N,N-bis-{[(1RS,4SR)-1,4-di-hydro-1,4-ep-oxy-naphthalen-1-yl]meth-yl}acetamide. PMID:34667636
Synthesis, crystal structure and Hirshfeld surface analysis of 5-cyclo-propyl-N-(2-hy-droxy-eth-yl)-1-(4-methyl-phen-yl)-1H-1,2,3-triazole-4-carboxamide. PMID:34667635
Crystal structure, Hirshfeld surface analysis and density functional theory study of 1-nonyl-3-phenyl-quinoxalin-2-one. PMID:34667634
Crystal structure of hexa-kis-(N,N-di-methyl-form-amide-κO)iron(III) μ-chlorido-bis-(tri-chlorido-cadmium). PMID:34667633
Crystal structure of 9,9-di-ethyl-9H-fluorene-2,4,7-tricarbaldehyde. PMID:34667632
X-ray crystal structure of [L 2Ag3]+[OTf]-·5C6D6: a monoanionic bis-phosphinimine ligand supported tris-ilver complex. PMID:34667631
Polymeric coordination complex of lithium(I) with aqua and cyanurate ligands. PMID:34667630
Crystal structure of the new palladium complexes tetra-kis-(1,3-di-methyl-imidazolium-2-yl-idene)palladium(II) hexa-deca-carbonyl-tetra-rhenium diethyl ether disolvate and octa-μ-carbonyl-di-carbonyl-tetra-kis-(tri-phenyl-phosphane)palladium-dirhenium (unknown solvate). PMID:34667629
Hexa-μ-acetato-chlorido-(μ-N,2-dioxodo-benzene-1-carboximidato)-μ3-oxido-tetra-iron(III)-water (1/1) and hexa-μ-acetato-(μ-N,2-dioxodo-benzene-1-carboximidato)fluorido-μ3-oxido-tri-pyridine-tetra-iron(III)-pyridine-water (1/1/0.24). PMID:34667627
Crystal structure of nafamostat dimesylate. PMID:34667626
Crystal structure and Hirshfeld surface analysis of (E)-4-({2,2-di-chloro-1-[4-(di-methyl-amino)-phen-yl]ethenyl}diazen-yl)benzo-nitrile. PMID:34667625
Crystal structures of 6-nitro-quinazolin-4(3H)-one, 6-amino-quinazolin-4(3H)-one and 4-amino-quinazoline hemi-hydro-chloride dihydrate. PMID:34667624
Geometrical variations of two manganese(II) complexes with closely related quinoline-based tripodal ligands. PMID:34667623
Formation of 1-(thia-zol-2-yl)-4,5-di-hydropyrazoles from simple precursors: synthesis, spectroscopic characterization and the structures of an inter-mediate and two products. PMID:34667622
Crystal structure of [Th3(Cp*)3(O)(OH)3]2Cl2(N3)6: a discrete mol-ecular capsule built from multinuclear organothorium cluster cations. PMID:34667621
Pixel calculations using Orca or GAUSSIAN for electron density automated within the Oscail package. PMID:34667454
Signature of Glycylglutamic Acid Structure. PMID:34660846
Catalyst Design Principles Enabling Intermolecular Alkene-Diene [2+2] Cycloaddition and Depolymerization Reactions. PMID:34652908
Mechanochemical Preparation of Dipyridyl-Naphthalenediimide Cocrystals: Relative Role of Halogen-Bond and π-π Interactions. PMID:34650338
Coupling complementary strategy to flexible graph neural network for quick discovery of coformer in diverse co-crystal materials. PMID:34642333
Intermolecular Forces Driving Hexamethylenetetramine Co-Crystal Formation, a DFT and XRD Analysis. PMID:34641290
Humidity-Sensing Properties of an 1D Antiferromagnetic Oxalate-Bridged Coordination Polymer of Iron(III) and Its Temperature-Induced Structural Flexibility. PMID:34639934
Crystal and molecular structures of some phosphane-substituted cymantrenes [(C5H4X)Mn(CO)LL'] (X = H or Cl, L = CO, L' = PPh3 or PCy3, and LL' = Ph2PCH2CH2PPh2). PMID:34607986
Computational Prediction of Chemical Tools for Identification and Validation of Synthetic Lethal Interaction Networks. PMID:34590285
Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-di-chloro-1-(4-methyl-phen-yl)ethen-yl]-2-(4-meth-oxy-phen-yl)diazene. PMID:34584771
Crystal structures of three N-(pyridine-2-carbon-yl)pyridine-2-carboxamides as potential ligands for supra-molecular chemistry. PMID:34584770
Crystal structure of bis-[cis-di-aqua-bis-(phen-an-thro-line)cobalt(II)] bis-(citrato)germanate(IV) dinitrate. PMID:34584768
Synthesis and crystal structure of catena-poly[[hexa-aqua{μ3-2-[bis-(carboxyl-atometh-yl)amino]-terephthalato}dicobalt(II)] penta-hydrate] containing water tapes and penta-mers. PMID:34584767
Synthesis, crystal structure and magnetic properties of poly[[diaqua{μ6-2-[bis-(carboxyl-atometh-yl)amino]-terephthalato}-dicobalt(II)] 1.6-hydrate]. PMID:34584766
Crystal structure and Hirshfeld surface analysis of (Z)-2-amino-4-(2,6-di-chloro-phen-yl)-5-(1-hy-droxy-ethyl-idene)-6-oxo-1-phenyl-1,4,5,6-tetra-hydro-pyridine-3-carbo-nitrile. PMID:34584764
Crystal structures of 2-[3,5-bis-(bromo-meth-yl)-2,4,6-tri-ethyl-benz-yl]isoindoline-1,3-dione and 2-{5-(bromo-meth-yl)-3-[(1,3-dioxoisoindolin-2-yl)meth-yl]-2,4,6-tri-ethyl-benz-yl}isoindoline-1,3-dione. PMID:34584762
Crystal structures of phosphine-supported (η5-cyclo-penta-dien-yl)molybdenum(II) propionyl complexes. PMID:34584761
Crystal structure and Hirshfeld surface analysis of (3Z)-7-meth-oxy-3-(2-phenyl-hydrazinyl-idene)-1-benzo-furan-2(3H)-one. PMID:34584760
Crystal structure of 2-(2,6-diiso-propyl-phen-yl)-N,N-diethyl-3,3-dimethyl-2-aza-spiro-[4.5]decan-1-amine: a di-ethyl-amine adduct of a cyclic(alk-yl)(amino)-carbene (CAAC). PMID:34584759
Crystal structure of (C9H17N2)3[Bi2I9]. PMID:34584758
Crystal structure and Hirshfeld analysis of diethyl (2E,2'E)-3,3'-[1-(8-phenyl-isoquinolin-1-yl)-1H-indole-2,7-di-yl]diacrylate. PMID:34584757
Crystal structure, Hirshfeld surface and photo-physical analysis of 2-nitro-3-phenyl-9H-carbazole. PMID:34584755
Crystal structures and hydrogen-bonding analysis of a series of benzamide complexes of zinc(II) chloride. PMID:34584754
Synthesis and crystal structure of 1-hy-droxy-8-methyl-9H-carbazole-2-carbaldehyde. PMID:34584751
Spin-Phonon Coupling and Slow-Magnetic Relaxation in Pristine Ferrocenium. PMID:34582589
First and Second Dissociation Enthalpies in Bi-Component Crystals Consisting of Maleic Acid and L-Phenylalanine. PMID:34577186
Chelate Coordination Compounds as a New Class of High-Energy Materials: The Case of Nitro-Bis(Acetylacetonato) Complexes. PMID:34576908
Fine Tuning of Cholinesterase and Glutathione-S-Transferase Activities by Organoruthenium(II) Complexes. PMID:34572429
A practical guide to large-scale docking. PMID:34561691
Single-Crystal-to-Single-Crystal Cluster Transformation in a Microporous Molybdoarsenate(V)-Metalorganic Framework. PMID:34546040
Advancing insights on β-cyclodextrin inclusion complexes with SSRIs through lens of X-ray diffraction and DFT calculation. PMID:34543619
Low-oxidation state cobalt-magnesium complexes: ion-pairing and reactivity. PMID:34542141
3D Electron Diffraction for Chemical Analysis: Instrumentation Developments and Innovative Applications. PMID:34533919
Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-yl-idene)hydrazin-1-yl]benzene-1,3-di-carboxyl-ate 0.224-hydrate. PMID:34513026
Crystal structure, Hirshfeld and electronic transition analysis of 2-[(1H-benzimidazol-1-yl)meth-yl]benzoic acid. PMID:34513025
Crystal structure and magnetic study of the complex salt [RuCp(PTA)2-μ-CN-1κC:2κN-RuCp(PTA)2][Re(NO)Br4(EtOH)0.5(MeOH)0.5]. PMID:34513024
Crystal structure and Hirshfeld surface analysis of ethyl 6'-amino-2'-(chloro-meth-yl)-5'-cyano-2-oxo-1,2-di-hydro-spiro-[indoline-3,4'-pyran]-3'-carboxyl-ate. PMID:34513022
Crystal structure and Hirshfeld surface analysis of ethyl 2-({5-acetyl-3-cyano-6-methyl-4-[(E)-2-phenyl-ethen-yl]pyridin-2-yl}sulfan-yl)acetate. PMID:34513020
Bis(2-methyl-pyridinium) tetra-chlorido-cuprate(II): synthesis, structure and Hirshfeld surface analysis. PMID:34513019
Crystal structures of 9-[bis-(benzyl-sulfan-yl)meth-yl]anthracene and of cyclo-dodeca-kis-(μ2-phenyl-methane-thiol-ato-κ2 S:S)hexa-palladium(6 Pd-Pd)-anthracene-9,10-dione (1/1). PMID:34513018
Synthesis and crystal structure of poly[(3-amino-1,2,4-triazole)(μ3-1H-benzimidazole-5,6-di-carboxyl-ato)cobalt(II)]. PMID:34513017
Hexanuclear copper(II) complex of 2-hy-droxy-N,N'-bis-[1-(2-hy-droxy-phen-yl)ethyl-idene]propane-1,3-di-amine incorporating an open-cubane core. PMID:34513016
Synthesis and crystal structure of a one-dimensional chain-like strontium(II) coordination polymer built of N-methyldi-ethano-lamine and isobutyrate ligands. PMID:34513015
Crystal structure of 1,2-bis-(3,5-di-fluoro-phen-yl)ethane-1,2-dione. PMID:34513014
Refinement of K[HgI3]·H2O using non-spherical atomic form factors. PMID:34513010
The Interaction of Heptakis (2,6-di-O-Methyl)-β-cyclodextrin with Mianserin Hydrochloride and Its Influence on the Drug Toxicity. PMID:34502332
New Coordination Polymers of Selected Lanthanides with 1,2-Phenylenediacetate Linker: Structures, Thermal and Luminescence Properties. PMID:34500958
Crystallographic and Spectroscopic Investigations on Oxidative Coordination in the Heteroleptic Mononuclear Complex of Cerium and Benzoxazine Dimer. PMID:34500842
Crystalline Forms of Trazodone Dihydrates. PMID:34500794
A-X⋯σ Interactions-Halogen Bonds with σ-Electrons as the Lewis Base Centre. PMID:34500610
Cinnamal Sensing and Luminescence Color Tuning in a Series of Rare-Earth Metal-Organic Frameworks with Trans-1,4-cyclohexanedicarboxylate. PMID:34500580
Toward an Understanding of the Propensity for Crystalline Hydrate Formation by Molecular Compounds. Part 2. PMID:34483749
Mechanochemical synthesis insights and solid-state characterization of quininium aspirinate, a glass-forming drug-drug salt. PMID:34482301
Anthelmintic flavonoids and other compounds from Combretum glutinosum Perr. ex DC (Combretaceae) leaves. PMID:34482293
How to Look for Compounds: Predictive Screening and in situ Studies in Na-Zn-Bi System. PMID:34472129
New Complexes of Actinides with Monobromoacetate Ions: Synthesis and Structures. PMID:34471751
Ligand Strain Energy in Large Library Docking. PMID:34467754
Mapping of N-C Bond Formation from a Series of Crystalline Peri-Substituted Naphthalenes by Charge Density and Solid-State NMR Methodologies. PMID:34464506
Distinctive Supramolecular Features of β-Cyclodextrin Inclusion Complexes with Antidepressants Protriptyline and Maprotiline: A Comprehensive Structural Investigation. PMID:34451908
An expanded halogen bonding scale using astatine. PMID:34447565
Betulin Sulfonamides as Carbonic Anhydrase Inhibitors and Anticancer Agents in Breast Cancer Cells. PMID:34445506
The Solvent Effect on Composition and Dimensionality of Mercury(II) Complexes with Picolinic Acid. PMID:34443586
Solvatomorphism of Moxidectin. PMID:34443452
The Interaction of Hemin, a Porphyrin Derivative, with the Purified Rat Brain 2-Oxoglutarate Carrier. PMID:34439841
Synthesis and crystallographic studies of 2-(di-phenyl-phosphino-thio-yl)-2-(3-oxobut-1-en-yl)ferrocene. PMID:34422314
Crystal structure, Hirshfeld surface analysis and inter-action energy calculation of 4-(furan-2-yl)-2-(6-methyl-2,4-dioxo-pyran-3-yl-idene)-2,3,4,5-tetra-hydro-1H-1,5-benzodiazepine. PMID:34422311
Crystal structure and Hirshfeld surface analysis of (2Z)-N,N-dimethyl-2-(penta-fluoro-phen-yl)-2-(2-phenyl-hydrazin-1-yl-idene)acetamide. PMID:34422310
Crystal structure, Hirshfeld surface analysis and density functional theory study of benzyl 2-oxo-1-(prop-2-yn-1-yl)-1,2-di-hydro-quinoline-4-carboxyl-ate. PMID:34422309
Crystal structures of two copper(I)-6,6'-dimethyl-2,2'-bipyridyl (dmbpy) compounds, [Cu(dmbpy)2]2[MF6]·xH2O (M = Zr, Hf; x = 1.134, 0.671). PMID:34422308
Crystal structure and Hirshfeld surface analysis of 1,3-bis-{2,2-di-chloro-1-[(E)-phenyl-diazen-yl]ethen-yl}benzene. PMID:34422307
Withanolides from Physalis angulata L. PMID:34422305
Di-μ-nitrato-bis-(μ-octa-ethyl pyro-phospho-ramide)-bis-[aqua-dinitratocalcium(II)]. PMID:34422303
Crystal structure of 2-oxo-2-phenyl-ethyl diiso-propyl-carbamate. PMID:34422301
Crystal structure and Hirshfeld surface analysis of (3aR,4S,7S,7aS)-4,5,6,7,8,8-hexa-chloro-2-{6-[(3aR,4R,7R,7aS)-4,5,6,7,8,8-hexa-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexa-hydro-2H-4,7-methano-isoindol-2-yl]hex-yl}-3a,4,7,7a-tetra-hydro-1H-4,7-methano-iso-indole-1,3(2H)-dione. PMID:34422299
Crystal structure and Hirshfeld surface analysis of a pyrrolo-thia-zine complex. PMID:34422298
Synthesis, crystal structure and thermal properties of poly[bis-[μ-3-(amino-meth-yl)pyridine-κ2 N:N']bis(thio-cyanato-κN)manganese(II)]. PMID:34422297
Methyl groups as widespread Lewis bases in noncovalent interactions. PMID:34413293
The structure and flexibility analysis of the Arabidopsis synaptotagmin 1 reveal the basis of its regulation at membrane contact sites. PMID:34408000
A Structural Diversity of Molecular Alkaline-Earth-Metal Polyphosphides: From Supramolecular Wheel to Zintl Ion. PMID:34403183
Extraordinary phase coherence length in epitaxial halide perovskites. PMID:34401682
Performance-Based Screening of Porous Materials for Carbon Capture. PMID:34374527
Two Crystal Forms of a Hydrated 2:1 β-Cyclodextrin Fluconazole Complex: Single Crystal X-ray Structures, Dehydration Profiles, and Conditions for Their Individual Isolation. PMID:34361579
Synthesis of ZIF-11 Membranes: The Influence of Preparation Technique and Support Type. PMID:34357173
Towards Computational Screening for New Energetic Molecules: Calculation of Heat of Formation and Determination of Bond Strengths by Local Mode Analysis. PMID:34354982
Interligand communication in a metal mediated LL'CT system - a case study. PMID:34354823
Approximate symmetry in the third reported structure of a metal complex of L-DOPA. PMID:34350840
Supramolecular packing of alkyl substituted Janus face all-cis 2,3,4,5,6-pentafluorocyclohexyl motifs. PMID:34349942
On the Potentiality of X-T-X3 Compounds (T = C, Si, and Ge, and X = F, Cl, and Br) as Tetrel- and Halogen-Bond Donors. PMID:34337270
Small Molecule Microcrystal Electron Diffraction for the Pharmaceutical Industry-Lessons Learned From Examining Over Fifty Samples. PMID:34327213
Syntheses and Study of a Pyrroline Nitroxide Condensed Phospholene Oxide and a Pyrroline Nitroxide Attached Diphenylphosphine. PMID:34299641
The Story of 5d Metallocorroles: From Metal-Ligand Misfits to New Building Blocks for Cancer Phototherapeutics. PMID:34297542
Predicting hydrogen storage in MOFs via machine learning. PMID:34286305
Cocrystals of Praziquantel: Discovery by Network-Based Link Prediction. PMID:34276256
Synergy of Solid-State NMR, Single-Crystal X-ray Diffraction, and Crystal Structure Prediction Methods: A Case Study of Teriflunomide (TFM). PMID:34267599
Racemization-free synthesis of Nα-2-thiophenoyl-phenylalanine-2-morpholinoanilide enantiomers and their antimycobacterial activity. PMID:34259925
Distinct pathways of solid-to-solid phase transitions induced by defects: the case of dl-me-thio-nine. PMID:34258007
Structural chemistry of layered lead halide perovskites containing single octahedral layers. PMID:34258000
Dynamics and Sorption Kinetics of Methanol Monomers and Clusters on Nopinone Surfaces. PMID:34236877
Engineering of the XY Magnetic Layered System with Adeninium Cations: Monocrystalline Angle-Resolved Studies of Nonlinear Magnetic Susceptibility. PMID:34232628
Aryl Fluoride Activation Through Palladium-Magnesium Bimetallic Cooperation: A Mechanistic and Computational Study. PMID:34221636
Thermal expansion properties of organic crystals: a CSD study. PMID:34221335
Structural investigations into a new polymorph of F4TCNQ: towards enhanced semiconductor properties. PMID:34216449
Synthesis and characterization of the Anderson-Evans tungstoantimonate [Na5(H2O)18{(HOCH2)2CHNH3}2][SbW6O24]. PMID:34216448
Molecular structures of the pentaphenylcyclopentadienyl iron complexes [(C5Ph5)Fe(CO)2R] (R = Me, Ph, iPr and Bu). PMID:34216442
Alkali metal salts of 4-hydroxybenzoic acid: a structural and educational study. PMID:34216439
β-Cyclodextrin Inclusion Complexes with Catechol-Containing Antioxidants Protocatechuic Aldehyde and Protocatechuic Acid-An Atomistic Perspective on Structural and Thermodynamic Stabilities. PMID:34208150
Structural and Thermal Investigations of Co(II) and Ni(II) Coordination Polymers Based on biphenyl-4,4'-dioxydiacetate Linker. PMID:34202006
Copper(II) 2,2-Bis(Hydroxymethyl)Propionate Coordination Compounds with Hexamethylenetetramine: From Mononuclear Complex to One-Dimensional Coordination Polymer. PMID:34199524
Crystal structure of di-aqua-(3,14-diethyl-2,6,13,17-tetra-aza-tri-cyclo-[16.4.0.07,12]docosa-ne)copper(II) (3,14-diethyl-2,6,13,17-tetra-aza-tri-cyclo[16.4.0.07,12]docosa-ne)copper(II) tetra-bromide dihydrate, [Cu(C22H44N4)(H2O)2][Cu(C22H44N4)]Br4·2H2O. PMID:34164151
Crystal structure and Hirshfeld surface analysis of 1-[(E)-2-(5-chloro-2-hy-droxy-phen-yl)hydrazin-1-yl-idene]naphthalen-2(1H)-one. PMID:34164150
Crystal structure and mol-ecular docking study of (E)-2-{[(E)-2-hy-droxy-5-methyl-benzyl-idene]hydrazinyl-idene}-1,2-di-phenyl-ethan-1-one. PMID:34164147
Crystal structure and photoreactive behaviour of N,N-diisoprop-yl(p-phenyl-phen-yl)glyoxyl-amide. PMID:34164146
μ-Methyl-ene-bis-[di-bromido(diethyl ether-κO)aluminium(III)]: crystal structure and chemical exchange in solution. PMID:34164145
Crystal structure and Hirshfeld surface analysis of 2-(2-oxo-3-phenyl-1,2,3,8a-tetra-hydro-quinoxalin-1-yl)ethyl acetate. PMID:34164144
Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-amino-5-methyl-phen-yl)-2-(5-methyl-1H-pyrazol-3-yl)acetamide. PMID:34164143
Crystal structure and Hirshfeld surface analysis of bis-(6,7,8,9-tetra-hydro-11H-pyrido[2,1-b]quinazolin-5-ium) tetra-chlorido-zincate. PMID:34164141
Synthesis and crystal structures of 3,6-di-hydroxy-picolinic acid and its labile inter-mediate dipotassium 3-hy-droxy-6-(sulfonato-oxy)pyridine-2-carboxyl-ate monohydrate. PMID:34164140
Synthesis and crystal structures of N-H, N-phenyl and N-benzyl-2-(4-hexyl-oxyphen-yl)benzimidazoles. PMID:34164139
Crystal structure of potassium hydrogen bis-((E)-2-{4-[3-(thio-phen-3-yl)acrylo-yl]phen-oxy}acetate). PMID:34164137
Crystal structure of 4-(anthracen-9-yl)pyridine. PMID:34164136
Crystal structure and Hirshfeld surface analysis of 5,7-diphenyl-1,2,3,5,6,7-hexa-hydro-imidazo[1,2-a]pyridine-6,6,8-tricarbo-nitrile methanol mono-solvate. PMID:34164135
One class classification as a practical approach for accelerating π-π co-crystal discovery. PMID:34163930
Accurate crystal structures and chemical properties from NoSpherA2. PMID:34163928
Can we predict materials that can be synthesised? PMID:34163850
A data-driven perspective on the colours of metal-organic frameworks. PMID:34163632
Synthesis, biological evaluation, molecular modeling, and structural analysis of new pyrazole and pyrazolone derivatives as N-formyl peptide receptors agonists. PMID:34148303
Synthesis, structural characterization and antimycobacterial evaluation of several halogenated non-nitro benzothiazinones. PMID:34131377
Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining. PMID:34123235
Visible light driven generation and alkyne insertion reactions of stable bis-cyclometalated Pt(iv) hydrides. PMID:34123220
Rhenium versus cadmium: an alternative structure for a thermally stable cadmium carbonyl compound. PMID:34123203
f-Element silicon and heavy tetrel chemistry. PMID:34123189
Outer-sphere effects on ligand-field excited-state dynamics: solvent dependence of high-spin to low-spin conversion in [Fe(bpy)3]2. PMID:34122975
Evolutionary chemical space exploration for functional materials: computational organic semiconductor discovery. PMID:34122948
Resolving alternative organic crystal structures using density functional theory and NMR chemical shifts. PMID:34122800
A 3D MOF based on Adamantoid Tetracopper(II) and Aminophosphine Oxide Cages: Structural Features and Magnetic and Catalytic Properties. PMID:34121384
Impact of Ligands and Metals on the Formation of Metallacyclic Intermediates and a Nontraditional Mechanism for Group VI Alkyne Metathesis Catalysts. PMID:34110130
Broken symmetry between RNA enantiomers in a crystal lattice. PMID:34107036
Masked Radicals: Iron Complexes of Trityl, Benzophenone, and Phenylacetylene. PMID:34103782
A survey of thermal expansion coefficients for organic molecular crystals in the Cambridge Structural Database. PMID:34096517
Au3-to-Ag3 coordinate-covalent bonding and other supramolecular interactions with covalent bonding strength. PMID:34094358
Aperiodic metal-organic frameworks. PMID:34094352
Structural effects of meso-halogenation on porphyrins. PMID:34093881
Nanooptomechanical Transduction in a Single Crystal with 100% Photoconversion. PMID:34084264
Structure of human factor VIIa-soluble tissue factor with calcium, magnesium and rubidium. PMID:34076594
The missing link: covalent linkages in structural models. PMID:34076588
A Combined Experimental and Computational Study of Halogen and Hydrogen Bonding in Molecular Salts of 5-Bromocytosine. PMID:34070959
Isomers of Terpyridine as Ligands in Coordination Polymers and Networks Containing Zinc(II) and Cadmium(II). PMID:34070956
Weak Intermolecular Interactions in a Series of Bioactive Oxazoles. PMID:34069470
Visual pH Sensors: From a Chemical Perspective to New Bioengineered Materials. PMID:34065629
Lab Case Study of Microbiologically Influenced Corrosion and Rietveld Quantitative Phase Analysis of X-ray Powder Diffraction Data of Deposits from a Refinery. PMID:34056336
The First Insight Into the Supramolecular System of D,L-α-Difluoromethylornithine: A New Antiviral Perspective. PMID:34055746
Synthesis, Characterization, and Antimicrobial Investigation of a Novel Chlorhexidine Cyclamate Complex. PMID:34054352
Crystal structure and Hirshfeld surface analysis of ((S,S)-2,2'-{[(1,2-di-phenyl-ethane-1,2-di-yl)bis-[(aza-n-ium-ylyl-idene)methanylyl-idene]}bis-(6-meth-oxy-phenolato))trinitratosamarium(III). PMID:34026269
Crystal structure of {N 1,N 3-bis-[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methyl-idene]-2,2-di-methyl-propane-1,3-di-amine}-bis-(thio-cyanato)-iron(II). PMID:34026268
Crystal structure of di-aqua-(3,14-diethyl-2,6,13,17-tetra-aza-tri-cyclo-[16.4.0.07,12]docosa-ne)copper(II) dichloride tetra-hydrate. PMID:34026267
Structural study and Hirshfeld surface analysis of (Z)-4-(2-meth-oxy-benzyl-idene)-3-phenyl-isoxazol-5(4H)-one. PMID:34026266
Crystal structure, Hirshfeld surface analysis and inter-action energy calculation of 1-decyl-2,3-di-hydro-1H-benzimidazol-2-one. PMID:34026265
Crystal structure of 3,14-dimethyl-2,13-di-aza-6,17-diazo-niatri-cyclo-[16.4.0.07,12]docosane bis-(per-chlorate) from synchrotron X-ray data. PMID:34026263
Chiral crystallization of a zinc(II) complex. PMID:34026261
Crystal structure of tris-(2-di-cyclo-hexyl-phosphino-2',6'-dimeth-oxy-1,1'-biphenyl-κP)-μ-oxoethenyl-idene-triangulo-trigold(I) bis-(tri-fluoro-methane-sulfon-yl)imide. PMID:34026260
Crystal structure and Hirshfeld surface analysis of 4,5-di-bromo-2-(4-meth-oxy-phen-yl)-2,3,4,4a,5,6,7,7a-octa-hydro-1H-4,6-ep-oxy-1H-cyclo-penta-[c]pyridin-1-one. PMID:34026259
Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-8-(4-chloro-phen-yl)-4-cyano-6-hy-droxy-1,6-dimethyl-5,6,7,8-tetra-hydro-isoquinolin-3-yl]sulfan-yl}-N-(4-chloro-phen-yl)acetamide. PMID:34026258
Crystal structure and Hirshfeld surface analysis of 6-amino-8-(2,6-di-chloro-phen-yl)-1,3,4,8-tetra-hydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbo-nitrile. PMID:34026256
Different patterns of supra-molecular aggregation in three amides containing N-(benzo[d]thia-zol-yl) substituents. PMID:34026254
Lithium dipotassium citrate monohydrate, LiK2C6H5O7(H2O). PMID:34026253
Crystal structure and Hirshfeld surface analysis of [2-(1H-benzimidazol-2-yl-κN 3)aniline-κN]di-chlorido-zinc(II) N,N-di-methyl-formamide monosolvate. PMID:34026251
A new tetra-kis-substituted pyrazine carb-oxy-lic acid, 3,3',3'',3'''-{[pyrazine-2,3,5,6-tetra-yltetra-kis(methyl-ene)]tetra-kis-(sulfanedi-yl)}tetra-propionic acid: crystal structures of two triclinic polymorphs and of two potassium-organic frameworks. PMID:34026250
(3aS,4R,5R,6S,7aR)-4,5-Di-bromo-2-[4-(tri-fluoro-meth-yl)phen-yl]-2,3,3a,4,5,6,7,7a-octa-hydro-3a,6-ep-oxy-1H-isoindol-1-one: crystal structure and Hirshfeld surface analysis. PMID:34026248
Practical hints and tips for solution of pseudo-merohedric twins: three case studies. PMID:34026247
Structure determination of an amorphous drug through large-scale NMR predictions. PMID:34016980
Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case. PMID:34009986
Molecular, Solid-State and Surface Structures of the Conformational Polymorphic Forms of Ritonavir in Relation to their Physicochemical Properties. PMID:34009625
Strongly Anharmonic Octahedral Tilting in Two-Dimensional Hybrid Halide Perovskites. PMID:34003630
Toward Physics-Based Solubility Computation for Pharmaceuticals to Rival Informatics. PMID:33988381
Isocyanide-Based Multicomponent Reactions of Free Phenylboronic Acids. PMID:33981465
Structure and Reactivity of Glycosyl Isocyanides. PMID:33981183
Synthesis and crystal structure of catena-poly[[tetra-μ-acetato-copper(II)]-μ-6-eth-oxy-N 2,N 4-bis-[2-(pyridin-2-yl)eth-yl]-1,3,5-triazine-2,4-di-amine]. PMID:33953959
A redetermination of the structure and Hirshfeld surface analysis of poly[di-aquadi-μ-hydroxido-tetra-kis-(μ-nicotinato N-oxide)tricopper(II)]. PMID:33953957
Crystal structure of 2-[(E)-2-(4-bromo-phen-yl)diazen-1-yl]-4,5-bis-(4-meth-oxy-phen-yl)-1H-imidazole: the first example of a structurally characterized tri-aryl-azo-imid-azole. PMID:33953956
Crystal structure and Hirshfeld surface analysis of poly[[bis-[μ4-N,N'-(1,3,5-oxadiazinane-3,5-di-yl)bis(carbamoyl-methano-ato)]nickel(II)tetra-potassium] 4.8-hydrate]. PMID:33953955
2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1H-benzo[c][1,2]thia-zin-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetra-hydro-4H-chromene-3-carbo-nitrile: single-crystal X-ray diffraction study and Hirshfeld surface analysis. PMID:33953954
A copper complex of an unusual hy-droxy-carboxyl-ate ligand: [Cu(bpy)(C4H4O6)]. PMID:33953952
Structural investigation of N-[2-(4-fluoro-3-phen-oxy-benzo-yl)hydrazinecarbo-thio-yl]benzamide and N-[2-(4-fluoro-3-phen-oxy-benzo-yl)hydrazinecarbo-thio-yl]-4-meth-oxy-benzamide. PMID:33953951
Crystal structure and Hirshfeld surface analysis of (RS)-3-hy-droxy-2-{[(3aRS,6RS,7aRS)-2-(4-methyl-phenyl-sulfon-yl)-2,3,3a,6,7,7a-hexa-hydro-3a,6-ep-oxy-1H-isoindol-6-yl]meth-yl}isoindolin-1-one. PMID:33953948
Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-di-bromo-2,3,3a,4,5,6,7,7a-octa-hydro-3a,6-ep-oxy-1H-isoindol-1-one. PMID:33953947
Tribarium dicitrate penta-hydrate, [Ba3(C6H5O7)2(H2O)4]·H2O. PMID:33953946
Crystal structure and Hirshfeld surface analysis of ethyl 2-[9-(2-hy-droxy-phen-yl)-3,3,6,6-tetra-methyl-1,8-dioxo-2,3,4,4a,5,6,7,8a,9,9a,10,10a-dodeca-hydro-acridin-10-yl]acetate. PMID:33953945
Crystal structures of two hydrazide derivatives of mefenamic acid, 3-(2,3-di-methyl-anilino)-N'-[(E)-(furan-2-yl)methyl-idene]benzohydrazide and N'-[(E)-benzyl-idene]-2-(2,3-di-methyl-anilino)benzo-hydrazide. PMID:33953944
Crystal structure and Hirshfeld surface analysis of 4,5-di-bromo-6-methyl-2-phenyl-2,3,3a,4,5,6,7,7a-octa-hydro-3a,6-ep-oxy-1H-isoindol-1-one. PMID:33953943
Crystal structure of a methanol solvate of a macrocycle bearing two flexible side-arms. PMID:33953942
Synthesis, crystal structure, Hirshfeld surface analysis and energy framework calculations of trans-3,7,9,9-tetra-methyl-10-(prop-2-yn-1-yl)-1,2,3,4,4a,9,9a,10-octa-hydro-acridine. PMID:33953941
Crystal structure of cis-(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ4 N)bis-(thio-cyanato-κN)chromium(III) bromide from synchrotron X-ray diffraction data. PMID:33953940
The Protein Data Bank Archive. PMID:33950382
Structure of Λ(δλλ)-[Co(en)3]I3(I)2. PMID:33936773
Maleate salts of bedaquiline. PMID:33936772
Synthesis, crystal structure and thermal properties of poly[bis-[μ2-3-(amino-meth-yl)pyridine]-bis-(thio-cyanato)-cobalt(II)]. PMID:33936771
Crystal structure of (E)-1-(3-benzyl-5-phenyl-1,3-thia-zol-2-yl-idene)-2-[(E)-1,2,3,4-tetra-hydro-naphthalen-1-yl-idene]hydrazin-1-ium bromide. PMID:33936769
Crystal structure and Hirshfeld surface analysis of a copper(II) complex containing 2-nitro-benzoate and tetra-methyl-ethylenedi-amine ligands. PMID:33936767
Crystal structure, Hirshfeld surface analysis and density functional theory study of 6-methyl-2-[(5-methyl-isoxazol-3-yl)meth-yl]-1H-benzimidazole. PMID:33936764
Structural and theoretical studies of 4-chloro-2-methyl-6-oxo-3,6-dideuteropyrimidin-1-ium chloride (d 6). PMID:33936763
Crystallographic characterization of (C5H4SiMe3)3U(BH4). PMID:33936762
Crystal structure and Hirshfeld surface analysis of (Z)-3-methyl-4-(thio-phen-2-yl-methyl-idene)isoxazol-5(4H)-one. PMID:33936761
The crystal structures, Hirshfeld surface analyses and energy frameworks of 8-{1-[3-(cyclo-pent-1-en-1-yl)benz-yl]piperidin-4-yl}-2-meth-oxy-quinoline and 8-{4-[3-(cyclo-pent-1-en-1-yl)benz-yl]piperazin-1-yl}-2-meth-oxy-quinoline. PMID:33936760
Crystal structure and Hirshfeld surface analysis of 3-cyano-4-hy-droxy-2-(4-methyl-phen-yl)-6-oxo-N-phenyl-4-(thio-phen-2-yl)cyclo-hexane-1-carbox-amide 0.04-hydrate. PMID:33936759
Crystal structure of tert-butyl 4-[4-(4-fluoro-phen-yl)-2-methyl-but-3-yn-2-yl]piperazine-1-carboxyl-ate. PMID:33936758
Crystal structure and Hirshfeld surface analysis of (3S,3aR,6aS)-3-(1,3-diphenyl-1H-pyrazol-4-yl)-5-(4-meth-oxy-phen-yl)-2-phenyl-3,3a,4,5,6,6a-hexa-hydro-2H-pyrrolo-[3,4-d][1,2]oxazole-4,6-dione. PMID:33936757
Crystal structures of 1-(4-chloro-phen-yl)-4-(4-methyl-phen-yl)-2,5-dioxo-1,2,5,6,7,8-hexa-hydro-quinoline-3-carb-oxy-lic acid and 4-(4-meth-oxy-phen-yl)-1-(4-methyl-phen-yl)-2,5-dioxo-1,2,5,6,7,8-hexa-hydro-quinoline-3-carbo-nitrile. PMID:33936756
Crystal structures of 4-bromo-2-formyl-1-tosyl-1H-pyrrole, (E)-4-bromo-2-(2-nitro-vin-yl)-1-tosyl-1H-pyrrole and 6-(4-bromo-1-tosyl-pyrrol-2-yl)-4,4-dimethyl-5-nitro-hexan-2-one. PMID:33936754
Synthesis and crystal structure of allyl 7-(di-ethyl-amino)-2-oxo-2H-chromene-3-carboxyl-ate. PMID:33936752
Synthesis and structure of a complex of copper(I) with l-cysteine and chloride ions containing Cu12S6 nanoclusters. PMID:33936751
Crystal Engineering of Schiff Base Zn(II) and Cd(II) Homo- and Zn(II)M(II) (M = Mn or Cd) Heterometallic Coordination Polymers and Their Ability to Accommodate Solvent Guest Molecules. PMID:33923549
Structural, Spectroscopic, Thermal, and Magnetic Properties of a New Dinuclear Copper Coordination Compound with Tiglic Acid. PMID:33922582
A New Pyrimidine Schiff Base with Selective Activities against Enterococcus faecalis and Gastric Adenocarcinoma. PMID:33921108
Caffeine-Cyclodextrin Complexes as Solids: Synthesis, Biological and Physicochemical Characterization. PMID:33919556
Anion-Anion Interactions in Aerogen-Bonded Complexes. Influence of Solvent Environment. PMID:33917030
Molecular Dynamics-From Small Molecules to Macromolecules. PMID:33916359
Comparison of cellooligosaccharide conformations in complexes with proteins with energy maps for cellobiose. PMID:33910736
Chiral Triphenylacetic Acid Esters: Residual Stereoisomerism and Solid-State Variability of Molecular Architectures. PMID:33908243
A Tunable Multivariate Metal-Organic Framework as a Platform for Designing Photocatalysts. PMID:33900747
Highs and Lows of Bond Lengths: Is There Any Limit? PMID:33844880
Crystal structures of zinc(II) complexes with β-hydroxypyridinecarboxylate ligands: examples of structure-directing effects used in inorganic crystal engineering. PMID:33843726
Thiazole-amino acids: influence of thiazole ring on conformational properties of amino acid residues. PMID:33837859
crystIT: complexity and configurational entropy of crystal structures via information theory. PMID:33833655
Macromolecular refinement of X-ray and cryoelectron microscopy structures with Phenix/OPLS3e for improved structure and ligand quality. PMID:33823127
Isolation of the Elusive Heptavanadate Anion with Trisalkoxide Ligands. PMID:33818060
1,1'-Biisoquinolines-Neglected Ligands in the Heterocyclic Diimine Family That Provoke Stereochemical Reflections. PMID:33805632
A Terminal Imido Complex of an Iron-Sulfur Cluster. PMID:33772994
Coordination of LiH Molecules to Mo≣Mo Bonds: Experimental and Computational Studies on Mo2LiH2, Mo2Li2H4, and Mo6Li9H18 Clusters. PMID:33755447
Supramolecular Self-Assembly Built by Weak Hydrogen, Chalcogen, and Unorthodox Nonbonded Motifs in 4-(4-Chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4H-1,2,4-triazole, a Selective COX-2 Inhibitor: Insights from X-ray and Theoretical Studies. PMID:33748613
Impact of structural biologists and the Protein Data Bank on small-molecule drug discovery and development. PMID:33744282
On modelling disordered crystal structures through restraints from molecule-in-cluster computations, and distinguishing static and dynamic disorder. PMID:33708406
Electronic structure of Schiff-base peroxo{2,2'-[1,2-phenyl-enebis(nitrilo-methanylyl-idene)]bis-(6-meth-oxy-phenolato)}titanium(IV) monohydrate: a possible model structure of the reaction center for the theoretical study of hemoglobin. PMID:33708405
A Thioether-Ligated Cupric Superoxide Model with Hydrogen Atom Abstraction Reactivity. PMID:33684290
Dataset Construction to Explore Chemical Space with 3D Geometry and Deep Learning. PMID:33683885
High-Throughput Electron Diffraction Reveals a Hidden Novel Metal-Organic Framework for Electrocatalysis. PMID:33682282
A Mixed Valence CoIICoIII2 Field-Supported Single Molecule Magnet: Solvent-Dependent Structural Variation. PMID:33670480
The Impact of Halogen Substituents on the Synthesis and Structure of Co-Crystals of Pyridine Amides. PMID:33669971
Molecular Insights into an Antibiotic Enhancer Action of New Morpholine-Containing 5-Arylideneimidazolones in the Fight against MDR Bacteria. PMID:33669790
Synthesis and characterization of enantiopure planar-chiral phosphorus-linked diferrocenes. PMID:33664166
Enhanced validation of small-molecule ligands and carbohydrates in the Protein Data Bank. PMID:33657417
Probing the Effect of Halogen Substituents (Br, Cl, and F) on the Non-covalent Interactions in 1-(Adamantan-1-yl)-3-arylthiourea Derivatives: A Theoretical Study. PMID:33644590
Crystal structure of 3,14-diethyl-2,6,13,17-tetra-azoniatri-cyclo-[16.4.0.07,12]docosane tetra-chloride tetra-hydrate from synchrotron X-ray data. PMID:33614157
Crystal structure and Hirshfeld surface analysis of the hydro-chloride salt of 8-{4-[(6-phenyl-pyridin-3-yl)meth-yl]piperazin-1-yl}-3,4-di-hydro-quinolin-2(1H)-one. PMID:33614156
C-H⋯O contacts in the crystal structure of 1,3-di-thiane 1,1,3,3-tetra-oxide. PMID:33614155
Synthesis and structure of 4-{[(E)-(7-meth-oxy-1,3-benzodioxol-5-yl)methyl-idene]amino}-1,5-dimethyl-2-phenyl-2,3-di-hydro-1H-pyrazol-3-one. PMID:33614154
Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetra-hydro-iso-quinoline-4-carbo-nitrile. PMID:33614153
Synthesis and structure of (E)-N-(4-meth-oxy-phen-yl)-2-[4-(3-oxo-3-phenyl-prop-1-en-1-yl)phen-oxy]acetamide. PMID:33614151
Crystal structure of a 1,1-dibutyl-1H,3H-naphtho[1,8-cd][1,2,6]oxastannaborinin-3-ol. PMID:33614150
Crystal structure of 1,2-bis-(4-fluoro-phen-yl)-1-hy-droxy-2,3,8-tri-meth-oxy-acenaphthene: formation of a five-membered intra-molecular O-H⋯O hydrogen-bonded ring. PMID:33614149
Crystal structure of the RuPhos ligand. PMID:33614148
Crystal structures of three copper(II)-2,2'-bi-pyridine (bpy) compounds, [Cu(bpy)2(H2O)][SiF6]·4H2O, [Cu(bpy)2(TaF6)2] and [Cu(bpy)3][TaF6]2 and a related coordination polymer, [Cu(bpy)(H2O)2SnF6] n. PMID:33614146
Crystal structure of bis-{2-hy-droxy-N'-[1-(pyrazin-2-yl)ethyl-idene]benzohydrazidato}cadmium(II). PMID:33614145
Crystal structure of [3,10-bis-(4-fluoro-pheneth-yl)-1,3,5,8,10,12-hexa-aza-cyclo-tetra-deca-ne]nickel(II) diperchlorate. PMID:33614144
2-Chloro-3-nitro-5-(tri-fluoro-meth-yl)benzoic acid and -benzamide: structural characterization of two precursors for anti-tubercular benzo-thia-zinones. PMID:33614143
Crystal structure and Hirshfeld surface analysis of 2-methyl-3-nitro-N-[(E)-(5-nitro-thio-phen-2-yl)methyl-idene]aniline. PMID:33614142
Crystal structure of the non-steroidal anti-inflammatory drug (NSAID) tolmetin sodium. PMID:33614141
Crystal structure and fluorescence study of (μ-N-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl-idene]-N-{4-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl-idene-aza-nium-yl]phen-yl}aza-nium)bis-[di-fluorido-boron(IV)]. PMID:33614139
Crystallographic and spectroscopic characterization of 2-[(7-acetyl-4-cyano-6-hy-droxy-1,6-dimethyl-8-phenyl-5,6,7,8-tetra-hydro-isoquinolin-3-yl)sulfan-yl]-N-phenyl-acetamide. PMID:33614138
N,N'-Bis[2,6-bis-(1-methyl-eth-yl)phen-yl]pyridine-4-carboximidamide toluene hemisolvate. PMID:33614137
Structure and NMR properties of the dinuclear complex di-μ-azido-κ4 N 1:N 1-bis-[(azido-κN)(pyridine-2-carboxamide-κ2 N 1,O)zinc(II)]. PMID:33614136
Crystal structure and Hirshfeld surface analysis of ethyl (4R,4aS)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexa-hydro-4H-furo[2,3-f]iso-indole-4-carboxyl-ate. PMID:33614131
Crystal structure of 2,2'-{[(2-nitro-benz-yl)aza-nedi-yl]bis-(propane-3,1-di-yl)}bis-[1H-iso-indole-1,3(2H)-dione]. PMID:33614130
The crystal structure of the deca-aluminum alkoxide cluster Al10O4(OH)8 L 14 (L = 1,1,1,3,3,3-hexa-fluoro-propan-2-olate). PMID:33614129
Accurate prediction of terahertz spectra of molecular crystals of fentanyl and its analogs. PMID:33603077
Force Field Optimization Guided by Small Molecule Crystal Lattice Data Enables Consistent Sub-Angstrom Protein-Ligand Docking. PMID:33577321
Molecular cannibalism: Sacrificial materials as precursors for hollow and multidomain single crystals. PMID:33574249
New Pharmaceutical Salts of Trazodone. PMID:33540851
Chemical Bonding in Homoleptic Carbonyl Cations [M{Fe(CO)5 }2 ]+ (M=Cu, Ag, Au). PMID:33534147
Analyzing Kinase Similarity in Small Molecule and Protein Structural Space to Explore the Limits of Multi-Target Screening. PMID:33530327
Synthesis and Spectroscopic Investigation of a Hexaaza Lanthanum(III) Macrocycle with a Hybrid-Type G4 DNA Stabilizing Effect. PMID:33528248
Synthesis, structure, and theoretical studies of a calcium complex of a unique dianion derived from 1-methyl-pyrrolidin-2-one. PMID:33520286
Crystal and mol-ecular structures of di-chlorido-palladium(II) containing 2-methyl- or 2-phenyl-8-(diphenyphosphan-yl)quinoline. PMID:33520282
Crystal structure, Hirshfeld surface analysis and energy framework study of 6-formyl-7,8,9,11-tetra-hydro-5H-pyrido[2,1-b]quinazolin-11-one. PMID:33520281
Synthesis and structural characterization of hexa-μ2-chlorido-μ4-oxido-tetra-kis-{[4-(phenyl-ethyn-yl)pyridine-κN]copper(II)} di-chloro-methane monosolvate. PMID:33520280
Two 3-amino-1H-pyrazol-2-ium salts containing organic anions, and an ortho-rhom-bic polymorph of 3-amino-1H-pyrazol-2-ium nitrate. PMID:33520279
Crystal structure, Hirshfeld surface analysis, DFT and mol-ecular docking investigation of 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 2-[2-(2-oxo-1,3-oxazolidin-3-yl)eth-oxy]quinoline-4-carboxyl-ate. PMID:33520278
Crystal structure and Hirshfeld surface analysis of 4-(2,6-di-chloro-benz-yl)-6-[(E)-2-phenyl-ethen-yl]pyridazin-3(2H)-one. PMID:33520277
Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-di-hydro-quinoxalin-2-one. PMID:33520276
Tetra-aqua-bis-(pyridine-3-carbo-nitrile-κN 1)nickel(II) benzene-1,4-di-carboxyl-ate tetra-hydrate. PMID:33520275
Crystal structure and halogen-hydrogen bonding of a Delépine reaction inter-mediate. PMID:33520273
Crystal structure of the coordination polymer catena-poly[[bis-[hy-droxy(phen-yl)acetato-κ2 O 1,O 2]zinc(II)]-μ2-1,2-bis-(pyridin-4-yl)ethane-κ2 N:N']. PMID:33520271
Synthesis and structure of a 1:1 co-crystal of hexa-methyl-ene-tetra-mine carb-oxy-borane and acetamino-phen. PMID:33520268
Unexpected synthesis and crystal structure of N-{2-[2-(2-acetyl-ethen-yl)phen-oxy]eth-yl}-N-ethenyl-4-methyl-benzene-sulfonamide. PMID:33520267
Crystal structure of a new hydrate form of the NSAID sodium diclofenac. PMID:33520266
Crystal structure of bis-(tetra-methyl-thio-urea-κS)bis-(thio-cyanato-κN)nickel(II). PMID:33520265
Two salts of the 6,6-di-fluoro-6H-dibenzo[c,e][1,2]oxaborinin-6-ide anion with different cations. PMID:33520264
Crystal structure and Hirshfeld analysis of di-tert-butyl 2,2'-[(ethyl-aza-nedi-yl)bis-(methyl-ene)]bis-(1H-pyrrole-1-carboxyl-ate). PMID:33520262
Crystal structure and Hirshfeld surface analysis of a third polymorph of 2,6-di-meth-oxy-benzoic acid. PMID:33520261
Ethyl 5-methyl-3-[11-(pyridin-2-yl)-6,11-di-hydro-6,11-ep-oxy-dibenzo[b,e]oxepin-6-yl]isoxazole-4-carboxylate: a bicyclic acetal from the rearrangement of an anthracenyl isoxazole. PMID:33520260
Comparison of mol-ecular structures of cis-bis-[8-(di-methyl-phosphan-yl)quinoline]-nickel(II) and -platinum(II) complex cations. PMID:33520259
Crystallographic and spectroscopic characterization of 3-chloro-5-fluoro-salicyl-aldehyde. PMID:33520258
Crystal structures of 2-amino-2-oxoethyl 4-bromo-benzoate, 2-amino-2-oxoethyl 4-nitro-benzoate and 2-amino-2-oxoethyl 4-amino-benzoate monohydrate. PMID:33520257
Two acyclic imides: 3-bromo-N-(3-bromo-benzo-yl)-N-(pyridin-2-yl)benzamide and 3-bromo-N-(3-bromo-benzo-yl)-N-(pyrimidin-2-yl)benzamide. PMID:33520256
Distortions, deviations and alternative facts: reliability in crystallography. PMID:33520238
Novel Polymorph of Favipiravir-An Antiviral Medication. PMID:33494498
Idarubicin-Gold Complex: From Crystal Growth to Gold Nanoparticles. PMID:33490782
Synthesis, characterization and evaluation of antidengue activity of enantiomeric Schiff bases derived from S-substituted dithiocarbazate. PMID:33488239
Main Group Redox Catalysis of Organopnictogens: Vertical Periodic Trends and Emerging Opportunities in Group 15. PMID:33464903
Synthesis, structural studies, and redox chemistry of bimetallic [Mn(CO)3] and [Re(CO)3] complexes. PMID:33459317
f-Block Phospholyl and Arsolyl Chemistry. PMID:33453062
Lack of Cooperativity in the Triangular X3 Halogen-Bonded Synthon? PMID:33442333
Synthetic Transition from Thiourea-Based Compounds to Tetrazole Derivatives: Structure and Biological Evaluation of Synthesized New N-(Furan-2-ylmethyl)-1H-tetrazol-5-amine Derivatives. PMID:33435194
Structure and spectroscopy of methionyl-methionine for aquaculture. PMID:33432094
Potent DNA gyrase inhibitors bind asymmetrically to their target using symmetrical bifurcated halogen bonds. PMID:33420011
Halogen Bonding in Bicomponent Monolayers: Self-Assembly of a Homologous Series of Iodinated Perfluoroalkanes with Bipyridine. PMID:33404242
Mixed Organometallic-Organic Hybrid Assemblies Based on the Diarsene Complex [Cp2 Mo2 (CO)4 (μ,η2 -As2 )], AgI Salts and N-Donor Organic Molecules. PMID:33400327
Inclusion of Hydroxycinnamic Acids in Methylated Cyclodextrins: Host-Guest Interactions and Effects on Guest Thermal Stability. PMID:33396316
Targeted classification of metal-organic frameworks in the Cambridge structural database (CSD). PMID:33384860
Crystalline Peroxosolvates: Nature of the Coformer, Hydrogen-Bonded Networks and Clusters, Intermolecular Interactions. PMID:33374602
Enantiomeric Resolution and Absolute Configuration of a Chiral δ-Lactam, Useful Intermediate for the Synthesis of Bioactive Compounds. PMID:33352660
BCL::Conf: Improved Open-Source Knowledge-Based Conformation Sampling Using the Crystallography Open Database. PMID:33351632
Conformation of the Intermediates in the Reaction Catalyzed by Protoporphyrinogen Oxidase: An In Silico Analysis. PMID:33327448
Molecular and Polymer Ln2M2 (Ln = Eu, Gd, Tb, Dy; M = Zn, Cd) Complexes with Pentafluorobenzoate Anions: The Role of Temperature and Stacking Effects in the Structure; Magnetic and Luminescent Properties. PMID:33322115
Wiz: A Web-Based Tool for Interactive Visualization of Big Data. PMID:33294864
Interrelated Mechanism by Which the Methide Quinone Celastrol, Obtained from the Roots of Tripterygium wilfordii, Inhibits Main Protease 3CLpro of COVID-19 and Acts as Superoxide Radical Scavenger. PMID:33291769
9,10-Anthraquinones Disubstituted with Linear Alkoxy Groups: Spectroscopy, Electrochemistry, and Peculiarities of Their 2D and 3D Supramolecular Organizations. PMID:33271019
Benchmark of Generic Shapes for Macrocycles. PMID:33270455
Deflating the RNA Mg2+ bubble. Stereochemistry to the rescue! PMID:33268500
Arginine off-kilter: guanidinium is not as planar as restraints denote. PMID:33263321
Hybrides of Alkaloid Lappaconitine with Pyrimidine Motif on the Anthranilic Acid Moiety: Design, Synthesis, and Investigation of Antinociceptive Potency. PMID:33261161
Novel H-Bonded Synthons in Copper Supramolecular Frameworks with Aminoethylpiperazine-Based Ligands. Synthesis, Structure and Catalytic Activity. PMID:33260358
Intermolecular Interactions in Crystal Structures of Imatinib-Containing Compounds. PMID:33255944
Magnetic and Electrical Behaviors of the Homo- and Heterometallic 1D and 3D Coordination Polymers Based on the Partial Decomposition of the [Cr(C2O4)3]3- Building Block. PMID:33255776
DFT and IsoStar Analyses to Assess the Utility of σ- and π-Hole Interactions for Crystal Engineering. PMID:33241585
Dipyrrinato-Iridium(III) Complexes for Application in Photodynamic Therapy and Antimicrobial Photodynamic Inactivation. PMID:33236800
Assembling the Puzzle of Taxifolin Polymorphism. PMID:33233608
Quantum Chemical Study Aimed at Modeling Efficient Aza-BODIPY NIR Dyes: Molecular and Electronic Structure, Absorption, and Emission Spectra. PMID:33212835
Synthesis, crystal structure and Hirshfeld surface analysis of bis-{2-[(pyridin-2-yl)amino]-pyridinium} tetra-cyano-nickelate(II). PMID:33209354
Structure of tetra-kis-(μ-deca-noato-κ2 O:O')bis-[(4-methyl-pyridine-κN)copper(II)], a dimeric copper(II) complex. PMID:33209352
Crystal structure and Hirshfeld surface analysis of di-chlorido-(methanol-κO)bis-(2-methyl-pyridine-κN)copper(II). PMID:33209351
Synthesis, crystal structure, Hirshfeld surface analysis, MEP study and mol-ecular docking of N-{3-[(4-meth-oxy-phen-yl)carbamo-yl]phen-yl}-3-nitro-benzamide as a promising inhibitor of hfXa. PMID:33209349
The crystal structure of 5-(tri-fluoro-meth-yl)picolinic acid monohydrate reveals a water-bridged hydrogen-bonding network. PMID:33209347
Crystal, mol-ecular structure and Hirshheld surface analysis of 5-hy-droxy-3,6,7,8-tetra-meth-oxy-flavone. PMID:33209346
Nickel(II) carbonyl, ammonia, and aceto-nitrile complexes supported by a pyridine dipyrrolide pincer ligand. PMID:33209345
Crystal structure of 2,6-bis-(3-hy-droxy-3-methyl-but-1-yn-1-yl)pyridine monohydrate. PMID:33209344
Crystal structure of di-ammonium bis-[tris-(oxamide dioxime-κ2 N,N')nickel(II)] bis-[tris-(oxalato-κ2 O,O')chromate(III)] 6.76-hydrate. PMID:33209343
Crystal structure of (N^C) cyclo-metalated AuIII diazide at 100 K. PMID:33209341
Synthesis and crystal structure of a heterobimetallic nickel-manganese 12-metallacrown-4 methanol disolvate monohydrate compound. PMID:33209340
Crystal structure of bis-[μ-N-(η2-prop-2-en-1-yl)piperidine-1-carbo-thio-amide-κ2 S:S]bis-[(thio-cyanato-κN)copper(I)]. PMID:33209338
Crystal structures of four isomeric hydrogen-bonded co-crystals of 6-methyl-quinoline with 2-chloro-4-nitro-benzoic acid, 2-chloro-5-nitro-benzoic acid, 3-chloro-2-nitro-benzoic acid and 4-chloro-2-nitro-benzoic acid. PMID:33209336
Photocrystallographic and spectroscopic studies of a model (N,N,O)-donor square-planar nickel(II) nitro complex: in search of high-conversion and stable photoswitchable materials. PMID:33209329
Cortisone and cortisol break hydrogen-bonding rules to make a drug-prodrug solid solution. PMID:33209323
Mechanochemical P-derivatization of 1,3,5-Triaza-7-Phosphaadamantane (PTA) and Silver-Based Coordination Polymers Obtained from the Resulting Phosphabetaines. PMID:33207789
Physicochemical Insight into Coordination Systems Obtained from Copper(II) Bromoacetate and 1,10-Phenanthroline. PMID:33203086
Heterometallic Copper-Vanadium Compounds: Crystal Structures of Polymers [Cu(im)4(V2O4(mand)2)] n and [Cu(im)4(V2O4((S)-mand)2)] n ·2nH2O (im = imidazole, mand = mandelato2-). PMID:33184555
The Role of Machine Learning in the Understanding and Design of Materials. PMID:33170678
Antiviral Potential of Sea Urchin Aminated Spinochromes against Herpes Simplex Virus Type 1. PMID:33167501
A Computational Study of Metallacycles Formed by Pyrazolate Ligands and the Coinage Metals M = Cu(I), Ag(I) and Au(I): (pzM)n for n = 2, 3, 4, 5 and 6. Comparison with Structures Reported in the Cambridge Crystallographic Data Center (CCDC). PMID:33153197
Crystal structures of salts of bedaquiline. PMID:33148877
Kβ X-ray Emission Spectroscopy as a Probe of Cu(I) Sites: Application to the Cu(I) Site in Preprocessed Galactose Oxidase. PMID:33136386
Structural and Theoretical Investigations, Hirshfeld Surface Analyses, and Cytotoxicity of a Naphthalene-Based Chiral Compound. PMID:33134684
Interaction between Trinuclear Regium Complexes of Pyrazolate and Anions, a Computational Study. PMID:33126636
Nanoindentation of Molecular Crystals: Lessons Learned from Aspirin. PMID:33122971
Crystal structure and Hirshfeld surface analysis of (E)-3-[(4-methyl-benzyl-idene)amino]-5-phenylthiazolidin-2-iminium bromide N,N-di-methyl-formamide monosolvate. PMID:33117592
Crystal structure of aqua-(citric acid)(hydrogen citrato)calcium monohydrate, [Ca(HC6H5O7)(H3C6H5O7)(H2O)]·H2O, from synchrotron X-ray powder data, and DFT-optimized crystal structure of existing calcium hydrogen citrate trihydrate, [Ca(HC6H5O7)(H2O)3]. PMID:33117591
Crystal structures of catena-poly[[μ-aqua-di-aqua(μ3-2-methyl-propano-ato-κ4 O:O,O':O')calcium] 2-methyl-propano-ate dihydrate], catena-poly[[μ-aqua-di-aqua-(μ3-2-methyl-propano-ato-κ4 O:O,O':O')strontium] 2-methyl-propano-ate dihydrate] and catena-poly[[μ-aqua-di-aqua-(μ3-2-methyl-propano-ato-κ4 O:O,O':O')(calcium/strontium)] 2-methyl-propano-ate dihydrate]. PMID:33117590
Crystal structures of monohydrate and methanol solvate compounds of {1-[(3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzyl)amino]cyclopentyl}methanol. PMID:33117589
Synthesis and crystal structure of peptide dimethyl biphenyl hybrid C52H60N6O10·0.25H2O. PMID:33117588
Crystal structure of poly[μ-aqua-bis(μ3-2-methylpropanoato-κ4 O:O,O':O')dipotassium]. PMID:33117587
Crystal structure of {N 1,N 3-bis-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl-idene]-2,2-di-methyl-propane-1,3-di-amine}bis-(thio-cyanato-κN)iron(II). PMID:33117585
Methyl 5-chloro-4-hy-droxy-2,2-dioxo-1H-2λ6,1-benzo-thia-zine-3-carboxyl-ate: structure and Hirshfeld surface analysis. PMID:33117584
Crystal structure of 6-azido-6-de-oxy-1,2-O-iso-propyl-idene-α-d-gluco-furan-ose. PMID:33117583
Crystal structure of tris-[4-(naphthalen-1-yl)phen-yl]amine. PMID:33117582
Crystal structure of melaminium cyano-acetate monohydrate. PMID:33117581
Crystal structure of bis-{μ-2-[bis-(2-hy-droxy-eth-yl)amino]-ethano-lato}bis-(μ-3,5-di-methyl-pyrazolato)tricopper(II) dibromide sesquihydrate. PMID:33117580
A very short O-H⋯O hydrogen bond in the structure of clozapinium hydrogen bis-(3,5-di-nitro-benzoate). PMID:33117577
Crystal structure, optical property and Hirshfeld surface analysis of bis-[1-(prop-2-en-1-yl)-1H-imidazol-3-ium] hexa-chlorido-stannate(IV). PMID:33117576
Crystal structures of two magnesium citrates from powder diffraction data. PMID:33117574
Crystal structures of three functionalized chalcones: 4'-di-methyl-amino-3-nitro-chalcone, 3-di-methyl-amino-3'-nitrochalcone and 3'-nitro-chalcone. PMID:33117572
Crystal structure and Hirshfeld surface analysis of (E)-2-{[(2-iodo-phen-yl)imino]-meth-yl}-6-methyl-phenol. PMID:33117571
Crystal structure and Hirshfeld surface analysis of (E)-N-(4-propyl-oxybenzyl-idene)benzo[d]thia-zol-2-amine. PMID:33117570
Synthesis and crystal structure of tri-ethyl-ammonium hexa-bromido-uranate(IV) di-chloro-methane monosolvate. PMID:33117569
Synthesis and crystal structure of 1,1'-bis-{[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]meth-yl}ferrocene, and its complexation with CuI. PMID:33117568
Crystal structure of 1,1'-{(1E,1'E)-[4,4'-(9H-fluorene-9,9-di-yl)bis-(4,1-phenyl-ene)]bis-(aza-nylyl-idene)bis(methanylyl-idene)}bis-(naphthalen-2-ol) di-chloro-benzene monosolvate. PMID:33117567
Structures of disodium hydrogen citrate mono-hydrate, Na2HC6H5O7(H2O), and di-ammonium sodium citrate, (NH4)2NaC6H5O7, from powder diffraction data. PMID:33117566
Structures of dipotassium rubidium citrate monohydrate, K2RbC6H5O7(H2O), and potassium dirubidium citrate monohydrate, KRb2C6H5O7(H2O), from laboratory X-ray powder diffraction data and DFT calculations. PMID:33117565
Synthesis and characterization of a tert-butyl ester-substituted titanocene dichloride: t-BuOOCCp2TiCl2. PMID:33117564
5,5-Di-chloro-6-hy-droxy-dihydro-pyrimidine-2,4(1H,3H)-dione: mol-ecular and crystal structure, Hirshfeld surface analysis and the new route for synthesis with Mg(ReO4)2 as a new catalyst. PMID:33117563
Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(2-methyl-3-nitro-phen-yl)imino]-meth-yl}phenol. PMID:33117562
Crystal structure of (1'S,2'S,3S)-1'-benzoyl-2'-(4-meth-oxy-phen-yl)-1-methyl-2',5',6',10b'-tetra-hydro-1'H-spiro-[indoline-3,3'-pyrrolo-[2,1-a]isoquinolin]-2-one. PMID:33117561
A Proline-Based Tectons and Supramolecular Synthons for Drug Design 2.0: A Case Study of ACEI. PMID:33114370
DrugSpaceX: a large screenable and synthetically tractable database extending drug space. PMID:33104791
Comprehensive Protocol for the Identification and Characterization of New Psychoactive Substances in the Service of Law Enforcement Agencies. PMID:33102427
Computational Design of Nitrile Hydratase from Pseudonocardia thermophila JCM3095 for Improved Thermostability. PMID:33086715
Computer-aided drug design against spike glycoprotein of SARS-CoV-2 to aid COVID-19 treatment. PMID:33083627
Laurinterol from Laurencia johnstonii eliminates Naegleria fowleri triggering PCD by inhibition of ATPases. PMID:33082417
Three-Dimensional Structures of Carbohydrates and Where to Find Them. PMID:33081008
Carbenaporphyrins: No Longer Missing Ligands in N-Heterocyclic Carbene Chemistry. PMID:33078891
Quantification of Noncovalent Interactions in Azide-Pnictogen, -Chalcogen, and -Halogen Contacts. PMID:33078853
Effect of Chirality on the Compression of 2-(2-Oxo-1-pyrrolidinyl)butyramide: A Tale of Two Crystals. PMID:33071676
Hydrogen Bond and Other Lewis Acid-Lewis Base Interactions as Preliminary Stages of Chemical Reactions. PMID:33066201
Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications. PMID:33034008
Crystal engineering of a rectangular sql coordination network to enable xylenes selectivity over ethylbenzene. PMID:33033602
Nickel(II) complexes based on L-amino-acid-derived ligands: synthesis, characterization and study of the role of the supramolecular structure in carbon dioxide capture. PMID:33017316
High-pressure preference for reduced water content in porous zinc aspartate hydrates. PMID:33017313
Supramolecular Complexes of β-Cyclodextrin with Clomipramine and Doxepin: Effect of the Ring Substituent and Component of Drugs on Their Inclusion Topologies and Structural Flexibilities. PMID:33003431
Estimation and prediction of ellipsoidal molecular shapes in organic crystals based on ellipsoid packing. PMID:32997718
Supramolecular architecture in 1:1 cocrystal of N-carbamothioylacetamide and N,N'-thiocarbonyldiacetamide from the attempted synthesis of 1,3-diacetyl-2-thioxoimidazolidine-4,5-dione (a thioparabanic acid derivative). PMID:32995653
Intramolecular Spodium Bonds in Zn(II) Complexes: Insights from Theory and Experiment. PMID:32993027
Capsaicin Is a Negative Allosteric Modulator of the 5-HT3 Receptor. PMID:32982728
Crystal structure and Hirshfeld surface analysis of (aqua-κO)(methanol-κO)[N-(2-oxido-benzyl-idene)threoninato-κ3 O,N,O']copper(II). PMID:32939315
Crystal structure and Hirshfeld surface analysis of 4-amino-pyridinium thio-cyanate-4-amino-pyridine (1/1). PMID:32939314
Crystal structure of bis-[(R,R)-1,2-(bi-naph-thyl-phospho-nito)ethane]-dichlorido-iron(II) di-chloro-methane disolvate. PMID:32939312
Layered alkali propano-ates M +(C2H5COO)-; M + = Na+, K+, Rb+, Cs. PMID:32939309
Crystal structure of di-chlorido-1κCl,2κCl-(μ2-3,5-dimethyl-1H-pyrazolato-1κN 2:2κN 1)(3,5-dimethyl-1H-pyrazole-2κN 2){μ-2-[(2-hy-droxy-eth-yl)amino-1κ2 N,O]ethano-lato-1:2κ2 O:O}dicopper(II). PMID:32939308
Crystal structure and Hirshfeld analysis of 3'-bromo-4-methyl-chalcone and 3'-cyano-4-methyl-chalcone. PMID:32939307
Formation of a nona-nuclear copper(II) cluster with 3,5-di-methyl-pyrazolate starting from an NHC complex of copper(I) chloride. PMID:32939305
Crystal structure of bis-(N,N'-di-methyl-thio-urea-κS)bis-(thio-cyanato-κN)cobalt(II). PMID:32939303
Synthesis, crystal structure and Hirshfeld surface analysis of 1,7-dimethyl-5a,6,11a,12-tetra-hydro-benzo[b]benzo[5,6][1,4]oxazino[2,3-e][1,4]oxazine. PMID:32939302
4,15-Dimethyl-7,12-diazo-niatri-cyclo-[10.4.0.02,7]hexa-deca-1(12),2,4,6,13,15-hexa-ene dibromide monohydrate. PMID:32939301
Crystal structures of three anionic lanthanide-aluminium [3.3.1] metallacryptate complexes. PMID:32939300
Synthesis by deamination reaction and crystal structure at 120 K of (16Z,19E)-18-oxo-N-(pyridin-2-yl)-6,7,9,10-tetra-hydro-18H-dibenzo[h,o][1,4,7]trioxa-cyclo-hexa-decine-17-carboxamide. PMID:32939299
[2-Chloro-3-nitro-5-(tri-fluoro-meth-yl)phen-yl](piperidin-1-yl)methanone: structural characterization of a side product in benzo-thia-zinone synthesis. PMID:32939297
Crystal structures of [(N,N-di-methyl-amino)-meth-yl]ferrocene and (R p,R p)-bis-{2-[(di-methyl-amino)-meth-yl]ferrocen-yl}di-methyl-silane. PMID:32939296
Crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the di-enol tautomeric form of the compound 3,3'-[(2-sulf-an-yl-idene-1,3-di-thiole-4,5-di-yl)bis-(sulfane-di-yl)]bis-(pentane-2,4-dione). PMID:32939294
Crystal structures of tolfenamic acid polymorphic forms I and II with precise hydrogen-atom positions for nuclear magnetic resonance studies. PMID:32939293
Structural (at 100 K) and DFT studies of 2'-nitro-flavone. PMID:32939292
(1R,3S)-3-(1H-Benzo[d]imidazol-2-yl)-1,2,2-tri-methyl-cyclo-pentane-1-carb-oxy-lic acid as a new anti-diabetic active pharmaceutical ingredient. PMID:32939290
The Eight Hydrates of Strychnine Sulfate. PMID:32913424
Unconventional Type III Halogen···Halogen Interactions: A Quantum Mechanical Elucidation of σ-Hole···σ-Hole and Di-σ-Hole Interactions. PMID:32905309
Synthesis and structures of three isoxazole-containing Schiff bases. PMID:32887865
4-Styrylquinolines from cyclocondensation reactions between (2-aminophenyl)chalcones and 1,3-diketones: crystal structures and regiochemistry. PMID:32887859
Structure and vibrational spectroscopy of lithium and potassium methanesulfonates. PMID:32874662
3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning. PMID:32866381
Glycoconjugates via phosphorus ylides. PMID:32863756
C-H … N hydrogen bonding in an overlayer of s-triazine physisorbed on a graphite surface. PMID:32848279
Crystal structure of 1-ferrocenyl-2-(4-nitro-phen-yl)ethyne. PMID:32844037
Crystal structure and Hirshfeld surface analysis of 2,6-di-iodo-4-nitro-toluene and 2,4,6-tri-bromo-toluene. PMID:32844035
Crystal structures of two dysprosium-aluminium-sodium [3.3.1] metallacryptates that form two-dimensional sheets. PMID:32844034
Crystal structure of bis-(tetra-methyl-thio-urea-κS)bis(thio-cyanato-κN)cobalt(II). PMID:32844033
Crystal structure and Hirshfeld surface analysis of phen-yl(5,7,8a-triphenyl-1,2,3,7,8,8a-hexa-hydro-imidazo[1,2-a]pyridin-6-yl)methanone with an unknown solvent. PMID:32844031
Synthesis, crystal structures and Hirshfeld surface analysis of 1,4-dibenzyl-6-methyl-1,4-di-hydro-quinoxaline-2,3-dione. PMID:32844030
Crystal structure of zwitterionic 3,3'-[1,1'-(butane-1,4-di-yl)bis-(1H-imidazol-3-ium-3,1-di-yl)]bis-(propane-1-sulfonate) dihydrate. PMID:32844028
Di-aqua-bis-{μ-1,5-bis-[(pyridin-2-yl)methyl-idene]carbonohydrazide(1-)}di-μ-chlorido-tetra-chlorido-tetra-zinc(II). PMID:32844027
Structural diversity in copper(I) iodide complexes with 6-thioxopiperidin-2-one, piperidine-2,6-di-thione and isoindoline-1,3-di-thione ligands. PMID:32844025
dl-Piperidinium-2-carboxyl-ate bis-(hydrogen peroxide): unusual hydrogen-bonded peroxide chains. PMID:32844024
Crystal structure, Hirshfeld surface analysis and DFT studies of 4-methyl-2-({[4-(tri-fluoro-meth-yl)phen-yl]imino}-meth-yl)phenol. PMID:32844023
Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-2-{[(3-chloro-4-methyl-phen-yl)imino]-meth-yl}-4-methyl-phenol. PMID:32844022
Hexa-aqua-nickel(II) bis-[tri-aqua-μ3-oxalato-di-μ-oxalato-bariumchromate(III)] tetra-hydrate. PMID:32844021
Syntheses and crystal structures of the anhydride 4-oxa-tetra-cyclo-[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione and the related imide 4-(4-bromo-phen-yl)-4-aza-tetra-cyclo-[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione. PMID:32844020
Caesium propano-ate monohydrate. PMID:32844019
Synthesis, crystal structure at 219 K and Hirshfeld surface analyses of 1,4,6-tri-methyl-quinoxaline-2,3(1H,4H)-dione monohydrate. PMID:32844017
(E)-1-(2,6-Di-chloro-phen-yl)-2-(3-nitro-benzyl-idene)hydrazine: crystal structure and Hirshfeld surface analysis. PMID:32844016
Synthesis, crystal structure and Hirshfeld surface of bis-(2-amino-pyridinium) hexa-chlorido-stannate(IV). PMID:32844014
The low-temperature triclinic crystal structure of silver 3-sulfo-benzoic acid. PMID:32844013
Crystal structure of 7,7'-[(pyridin-2-yl)methyl-ene]bis-(5-chloro-quinolin-8-ol). PMID:32844012
Crystal structures of two isostructural bivalent metal N-benzoyl-glycinates. PMID:32844010
A solid solution of ethyl and d 3-methyl 2-[(4-meth-yl-pyridin-2-yl)amino]-4-(pyridin-2-yl)thia-zole-5-carboxyl-ate. PMID:32844009
Crystal structure and Hirshfeld surface analysis of (E)-4-{2,2-di-chloro-1-[(3,5-di-methyl-phen-yl)diazen-yl]ethen-yl}-N,N-di-methyl-aniline. PMID:32844008
Crystal structure and Hirshfeld surface analysis of the product of the ring-opening reaction of a di-hydro-benzoxazine: 6,6'-[(cyclo-hexyl-aza-nedi-yl)bis-(methyl-ene)]bis-(2,4-di-methyl-phenol). PMID:32844006
Crystal structure, Hirshfeld surface analysis and DFT study of 6-bromo-3-(5-bromo-hex-yl)-2-[4-(di-methyl-amino)-phen-yl]-3H-imidazo[4,5-b]pyridine. PMID:32844005
One mol-ecule, three crystal structures: conformational trimorphism of N-[(1S)-1-phenyl-eth-yl]benzamide. PMID:32844004
Crystal structure of 2,3-dimeth-oxy-meso-tetra-kis(penta-fluoro-phen-yl)morpholino-chlorin methyl-ene chloride 0.44-solvate. PMID:32844003
Crystal structures of two heterotrimetallic dysprosium-manganese-sodium 12-metallacrown-4 complexes with the bridging ligands 3-hy-droxy-benzoate and 4-hy-droxy-benzoate. PMID:32844002
Crystal structure analysis of ethyl 6-(4-meth-oxy-phen-yl)-1-methyl-4-methyl-sulfanyl-3-phenyl-1H-pyrazolo-[3,4-b]pyridine-5-carboxyl-ate. PMID:32844001
Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[(2-hy-droxy-5-methyl-benzyl-idene)amino]-benzo-nitrile. PMID:32843998
Azetidin-2-ones: structures of anti-mitotic compounds based on the 1-(3,4,5-tri-meth-oxy-phen-yl)azetidin-2-one core. PMID:32843997
A Neutral Three-Membered 2π Aromatic Disilaborirane and the Unique Conversion into a Four-Membered BSi2 N-Ring. PMID:32840959
ChemEnv: a fast and robust coordination environment identification tool. PMID:32831287
Accurate geometrical restraints for Watson-Crick base pairs. PMID:32830749
Insight into the Anticancer Activity of Copper(II) 5-Methylenetrimethylammonium-Thiosemicarbazonates and Their Interaction with Organic Cation Transporters. PMID:32825480
Phenylpiperazine 5,5-Dimethylhydantoin Derivatives as First Synthetic Inhibitors of Msr(A) Efflux Pump in Staphylococcus epidermidis. PMID:32825366
Ab Initio Evaluation of Complexation Energies for Cyclodextrin-Drug Inclusion Complexes. PMID:32803030
Co-crystal Prediction by Artificial Neural Networks*. PMID:32797658
Understanding the diversity of the metal-organic framework ecosystem. PMID:32792486
MrPIXEL: automated execution of Pixel calculations via the Mercury interface. PMID:32788907
Synthesis and Reactivity Studies of a [Cp*Rh] Complex Supported by a Methylene-Bridged Hybrid Phosphine-Imine Ligand. PMID:32773887
Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity. PMID:32730676
Structure-Aided Development of Small-Molecule Inhibitors of ENPP1, the Extracellular Phosphodiesterase of the Immunotransmitter cGAMP. PMID:32726585
Frequency and hydrogen bonding of nucleobase homopairs in small molecule crystals. PMID:32725210
Crystal structure and Hirshfeld surface analysis of 1-methyl-4-(2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-yl)piperazin-1-ium 2,5-di-hydroxy-benzoate propan-2-ol monosolvate. PMID:32695474
Synthesis and crystal structures of 3-hy-droxy-2,4-dimethyl-2H-thio-phen-5-one and 3-hy-droxy-4-methyl-2H-thio-phen-5-one. PMID:32695472
Crystal structure and Hirshfeld surface analysis of 2-{[(4-iodo-phen-yl)imino]-meth-yl}-4-nitro-phenol. PMID:32695470
Crystallographic and spectroscopic characterization of racemic Mosher's Acid. PMID:32695469
Crystal structure of the [(THF)Cs(μ-η5:η5-Cp')3Yb] n oligomer. PMID:32695466
Polymorphism of bis-(1,3-benzo-thia-zol-2-yl) tri-thio-carbonate. PMID:32695465
Crystal structure and Hirshfeld surface analysis of the ortho-rhom-bic polymorph of a ZnII complex with 3,5-di-nitro-benzoic acid and ethyl-enedi-amine. PMID:32695462
Crystal structures and Hirshfeld surface analyses of 6,8-dimeth-oxy-3-methyl-1H-isochromen-1-one and 5-bromo-6,8-dimeth-oxy-3-methyl-1H-isochromen-1-one chloro-form monosolvate. PMID:32695461
The crystal structure, Hirshfeld surface analysis and energy frameworks of 2-[2-(meth-oxy-carbon-yl)-3,6-bis-(meth-oxy-meth-oxy)phen-yl]acetic acid. PMID:32695460
Crystal structure and Hirshfeld surface analysis of 4-{[(E)-4-(hept-yloxy)benzyl-idene]amino}-N-(naphthalen-2-yl)-1,3-thia-zol-2-amine. PMID:32695458
Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(4-methyl-phen-yl)imino]-meth-yl}phenol. PMID:32695455
Crystal structure of 4-methyl-N-propyl-benzene-sulfonamide. PMID:32695454
Phenol hemihydrate: redetermination of the crystal structure by neutron powder diffraction, Hirshfeld surface analysis and characterization of the thermal expansion. PMID:32695453
Reductive cleavage of N,N'-di-tert-butyl-carbodi-imide generates tert-butyl-cyanamide ligands, (Me3CNCN)-, that bind potassium both end-on and side-on in the same single crystal. PMID:32695450
Crystal structure and Hirshfeld surface analysis of one-dimensional copper(II) coordination polymer incorporating succinate and tetra-methyl-ethylene-diamine ligands. PMID:32695448
Crystal structure and Hirshfeld surface analysis of 4-{2,2-di-chloro-1-[(E)-(4-chloro-phen-yl)diazen-yl]ethen-yl}-N,N-di-methyl-aniline. PMID:32695447
Crystal structure, Hirshfeld surface analysis and computational study of a rhodamine B-salicyl-aldehyde Schiff base derivative. PMID:32695446
Crystal structure of N,N-diisopropyl-4-methyl-benzene-sulfonamide. PMID:32695444
Crystal structures of three platinacyclic complexes bearing isopropyl eugenoxyacetate and pyridine derivatives. PMID:32695443
Crystal structure and Hirshfeld surface analysis of 1-(2-fluoro-phen-yl)-1H-tetra-zole-5(4H)-thione. PMID:32695442
Crystal structure of (1,4-diphenyl-4H-1,2,4-triazol-3-yl)phenyl-amine di-fluoro-phosphate, and a survey of the di-fluoro-phosphate anion (PO2F2 -). PMID:32695441
Synthesis and crystal structure of [Zn6Br4(C9H18NO)4(OH)4]·2C3H6O2. PMID:32695440
Crystal structures of [(μ2-L1)di-bromidodicopper(II)] dibromide and poly[[(μ2-L1)diiodido-dicopper(I)]-di-μ-iodido-dicopper(I)], where L1 is 2,5,8,11,14,17-hexa-thia-[9.9](2,6,3,5)-pyrazino-phane. PMID:32695438
The crystal structures, Hirshfeld surface analyses and energy frameworks of two hexa-thia-pyrazino-phane regioisomers; 2,5,8,11,14,17-hexa-thia-[9.9](2,6,3,5)-pyrazino-phane and 2,5,8,11,14,17-hexa-thia-[9.9](2,5,3,6)-pyrazino-phane. PMID:32695437
The data universe of structural biology. PMID:32695409
Bond-length distributions for ions bonded to oxygen: results for the transition metals and quantification of the factors underlying bond-length variation in inorganic solids. PMID:32695408
CrystalCMP: automatic comparison of molecular structures. PMID:32684899
Weak Interactions and Conformational Changes in Core-Protonated A2- and Ax-Type Porphyrin Dications. PMID:32668713
Switching the Conformation of 3,2':6',3″-tpy Domains in 4'-(4-n-Alkyloxyphenyl)-3,2':6',3″-Terpyridines. PMID:32664337
Highly Stable Silver(I) Complexes with Cyclen-Based Ligands Bearing Sulfide Arms: A Step Toward Silver-111 Labeled Radiopharmaceuticals. PMID:32658468
A new modulated crystal structure of the ANS complex of the St John's wort Hyp-1 protein with 36 protein molecules in the asymmetric unit of the supercell. PMID:32627738
Intermolecular interactions and disorder in six isostructural celecoxib solvates. PMID:32624509
Unsymmetrically-Substituted 5,12-dihydrodibenzo[b,f][1,4]diazocine-6,11-dione Scaffold-A Useful Tool for Bioactive Molecules Design. PMID:32575784
1,3,4-Thiadiazole-Containing Azo Dyes: Synthesis, Spectroscopic Properties and Molecular Structure. PMID:32570910
Computational Study of Methane C-H Activation by Main Group and Mixed Main Group-Transition Metal Complexes. PMID:32560523
Theoretical Study of the Structures of 4-(2,3,5,6-Tetrafluoropyridyl)Diphenylphosphine Oxide and Tris(Pentafluorophenyl)Phosphine Oxide: Why Does the Crystal Structure of (Tetrafluoropyridyl)Diphenylphosphine Oxide Have Two Different P=O Bond Lengths? PMID:32560206
The Nature of Triel Bonds, a Case of B and Al Centres Bonded with Electron Rich Sites. PMID:32545172
Selection of Small Molecules that Bind to and Activate the Insulin Receptor from a DNA-Encoded Library of Natural Products. PMID:32544667
Bringing a New Flexible Mercaptoacetic Acid Linker to the Design of Coordination Polymers. PMID:32532147
Crystal structure and Hirshfeld surface analysis of 4-bromo-anilinium nitrate. PMID:32523775
Crystal structure of a cadmium sulfate coordination polymer based on the 3,6-bis-(pyrimidin-2-yl)-1,4-di-hydro-1,2,4,5-tetra-zine ligand. PMID:32523772
Crystal structure of dimethyl 5-(4-ethyl-phen-yl)-4-[(4-ethyl-phen-yl)ethyn-yl]-6,11-diphenyl-1,3,6,11-tetra-hydro-2H-6,11-ep-oxy-cyclo-penta-[a]anthracene-2,2-di-carboxyl-ate. PMID:32523771
Crystal structure of catena-poly[[[di-aqua-[1,2-bis(pyridin-4-yl)ethene]{4-[2-(pyridin-4-yl)ethen-yl]pyridinium}gold(I)iron(II)]-di-μ-cyanido] bis-[dicyanido-gold(I)] 1,2-bis-(pyridin-4-yl)ethene dihydrate]. PMID:32523769
Mol-ecular and crystal structure, optical properties and DFT studies of 1,4-dimeth-oxy-2,5-bis-[2-(4-nitro-phen-yl)ethen-yl]benzene. PMID:32523768
Crystal structure of the one-dimensional coordination polymer formed by the macrocyclic [Ni(cyclam)]2+ cation and the dianion of di-phenyl-silanediylbis(4-benzoic acid). PMID:32523766
2-O-Monoalkyl isosorbide ethers with C8, C10, C12 and C14 chain lengths. PMID:32523765
Crystal structure and Hirshfeld surface analysis of 4-(naphthalen-2-yl)-N-[(Z)-4-propoxybenzyl-idene]-1,3-thia-zol-2-amine. PMID:32523764
Stereochemistry of the methyl-idene-bridged quinazoline-iso-quinoline alkaloid 3-{[6,7-dimeth-oxy-1-(4-nitro-phen-yl)-1,2,3,4-tetra-hydro-isoquinolin-2-yl]methyl-idene}-1,2,3,9-tetra-hydro-pyrrolo-[2,1-b]quinazolin-9-one methanol monosolvate. PMID:32523763
Hydro-thermal synthesis and crystal structure of poly[bis-(μ3-3,4-di-amino-benzoato)manganese], a layered coordination polymer. PMID:32523762
Crystal structure and Hirshfeld surface analysis of diethyl 5-(2-cyano-phen-oxy)isophthalate. PMID:32523761
Crystal structures of 6-cyclo-propyl-1,3-diphenylfulvene and 6-(2,3-di-meth-oxy-naphth-yl)-1,3-di-phenylfulvene. PMID:32523759
Crystal structure, Hirshfeld surface analysis and inter-action energy, DFT and anti-bacterial activity studies of (Z)-4-hexyl-2-(4-methyl-benzyl-idene)-2H-benzo[b][1,4]thia-zin-3(4H)-one. PMID:32523758
Crystal structure of a 1:1 co-crystal of the anti-cancer drug gefitinib with azelaic acid. PMID:32523757
In situ synthesis, crystal structures, topology and photoluminescent properties of poly[di-μ-aqua-di-aqua-[μ3-4-(1H-tetra-zol-1-id-5-yl)benzoato-κ4 O:O,O':O'']barium(II)] and poly[μ-aqua-di-aqua-[μ3-4-(1H-tetra-zol-1-id-5-yl)benzoato-κ4 O:O,O':O']strontium(II)]. PMID:32523756
Crystal structure, Hirshfeld surface analysis and computational study of the 1:2 co-crystal formed between N,N'-bis-[(pyridin-4-yl)meth-yl]ethanedi-amide and 3-chloro-benzoic acid. PMID:32523755
Mol-ecular and crystal structure, lattice energy and DFT calculations of two 2'-(nitro-benzo-yloxy)aceto-phenone isomers. PMID:32523753
Synthesis and crystal structure of two manganese-based 12-metallacrown-4 complexes: Na2(3-chloro-benzoate)2[12-MCMn(III)N(shi)-4](DMF)6 and MnNa(3-chloro-benzoate)3[12-MCMn(III)N(shi)-4](DMF)(H2O)4·4DMF·0.72H2O. PMID:32523752
Febuxostat ethanol monosolvate. PMID:32523746
Crystal structure and Hirshfeld surface analysis of 4-{2,2-di-chloro-1-[(E)-(4-fluoro-phen-yl)diazen-yl]ethen-yl}-N,N-di-methyl-aniline. PMID:32523745
Synthesis and crystal structure of (1,10-phenanthroline-κ2 N,N')[2-(1H-pyrazol-1-yl)phenyl-κ2 N 2,C 1]iridium(III) hexa-fluorido-phosphate with an unknown number of solvent mol-ecules. PMID:32523743
The crystal structure and Hirshfeld surface analysis of 1-(2,5-di-meth-oxy-phen-yl)-2,2,6,6-tetra-methyl-piperidine. PMID:32523741
Crystal structure and characterization of a new copper(II) chloride dimer with meth-yl(pyridin-2-yl-methyl-idene)amine. PMID:32523740
The missing crystal structure in the series of N,N',N''-tris-(pyridinyl)benzene-1,3,5-tricarbox-amides: the 2-pyridinyl derivative. PMID:32523737
Obtaining the best results: aspects of data collection, model finalization and inter-pretation of results in small-mol-ecule crystal-structure determination. PMID:32523736
The Role of Percent Volume Buried in the Characterization of Copper(I) Complexes for Lighting Purposes. PMID:32517264
Inhibitory activity of metal-curcumin complexes on quorum sensing related virulence factors of Pseudomonas aeruginosa PAO1. PMID:32514786
Can we trust the experiment? Anisotropic displacement parameters in 1-(halomethyl)-3-nitrobenzene (halogen = Cl or Br). PMID:32499457
Structural and Photophysical Properties of 2,1,3-Benzothiadiazole-Based Phosph(III)azane and Its Complexes. PMID:32456016
Exploring the Halogen-Bonded Cocrystallization Potential of a Metal-Organic Unit Derived from Copper(ii) Chloride and 4-Aminoacetophenone. PMID:32455896
Cobaloximes as Building Blocks in Halogen-Bonded Cocrystals. PMID:32455679
Synthesis and crystal structure of (2S,4aR,8aR)-6-oxo-2,4a,6,8a-tetra-hydro-pyrano[3,2-b]pyran-2-carboxamide. PMID:32431948
Synthesis and crystal structure of a penta-copper(II) 12-metallacrown-4: cis-di-aqua-tetra-kis-(di-methyl-formamide-κO)manganese(II) tetra-kis-(μ3-N,2-dioxido-benzene-1-carboximidate)penta-copper(II) di-methyl-formamide monosolvate. PMID:32431945
Hydrogen-bonding patterns in 2,2-bis-(4-methyl-phen-yl)hexa-fluoro-propane pyridinium and ethyl-enedi-ammonium salt crystals. PMID:32431944
A five-coordinate cobalt bis-(di-thiol-ene)-phosphine complex [Co(pdt)2(PTA)] (pdt = phenyl-dithiol-ene; PTA = 1,3,5-tri-aza-7-phosphaadamantane). PMID:32431943
Crystal structure and Hirshfeld surface analysis of 4-{[(anthracen-9-yl)meth-yl]amino}-benzoic acid di-methyl-formamide monosolvate. PMID:32431941
Crystal structure and Hirshfeld surface analysis of 2-phenyl-1H-phenanthro[9,10-d]imidazol-3-ium benzoate. PMID:32431940
Crystal structure and Hirshfeld surface analysis of 6-benzoyl-3,5-di-phenyl-cyclo-hex-2-en-1-one. PMID:32431939
Structure of a push-pull olefin prepared by ynamine hydro-boration with a borandiol ester. PMID:32431937
Synthesis and crystal structures of tetra-meric [2-(4,4-dimethyl-2-oxazolin-2-yl)anilido]sodium and tris-[2-(4,4-dimethyl-2-oxazolin-2-yl)anilido]ytterbium(III). PMID:32431936
Cis versus trans arrangement of di-thio-carbazate ligands in bis-chelated Ni and Cu complexes. PMID:32431934
Crystal structure, Hirshfeld surface analysis and DFT studies of 6-bromo-3-(12-bromo-dodec-yl)-2-(4-nitro-phen-yl)-4H-imidazo[4,5-b]pyridine. PMID:32431932
Crystal structure of bis-(1-mesityl-1H-imidazole-κN 3)di-phenyl-boron tri-fluoro-methane-sulfonate. PMID:32431931
Synthesis and structure of ethyl 2-[(4-oxo-3-phenyl-3,4-di-hydro-quinazolin-2-yl)sulfan-yl]acetate. PMID:32431930
Crystal structure of N'-[4-(di-methyl-amino)-benzyl-idene]furan-2-carbohydrazide monohydrate. PMID:32431928
Crystal structure of trans-di-chlorido-(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ4 N)chromium(III) bis-(form-amide-κO)(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ4 N)chromium(III) bis-[tetra-chlorido-zincate(II)]. PMID:32431927
Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 3-butyl-2,6-bis-(4-fluoro-phen-yl)piperidin-4-one. PMID:32431926
Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-di-hydro-quinoline-4-carboxyl-ate. PMID:32431924
Synthesis, crystal structure and Hirshfeld and thermal analysis of bis[benzyl 2-(heptan-4-yl-idene)hydrazine-1-carboxyl-ate-κ2 N 2,O]bis(thio-cyanato)-nickel(II). PMID:32431923
Crystal structure, Hirshfeld surface analysis and inter-action energy, DFT and anti-bacterial activity studies of ethyl 2-[(2Z)-2-(2-chloro-benzyl-idene)-3-oxo-3,4-di-hydro-2H-1,4-benzo-thia-zin-4-yl]acetate. PMID:32431922
Crystal structures of {1,1,1-tris-[(salicylaldimino)-meth-yl]ethane}-gallium as both a pyridine solvate and an aceto-nitrile 0.75-solvate and {1,1,1-tris[(salicylaldimino)-meth-yl]ethane}-indium di-chloro-methane solvate. PMID:32431919
Crystal structures of (η4-cyclo-octa-1,5-diene)bis(1,3-di-methyl-imidazol-2-yl-idene)iridium(I) iodide and (η4-cyclo-octa-1,5-diene)bis-(1,3-di-ethyl-imidazol-2-yl-idene)iridium(I) iodide. PMID:32431918
Synthesis and crystal structure of a 6-chloro-nicotinate salt of a one-dimensional cationic nickel(II) coordination polymer with 4,4'-bi-pyridine. PMID:32431916
Exploiting the Indole Scaffold to Design Compounds Binding to Different Pharmacological Targets. PMID:32429433
Homo- and Hetero-Oligonuclear Complexes of Platinum Group Metals (PGM) Coordinated by Imine Schiff Base Ligands. PMID:32429112
Density Functional Theory Study of Pd Aggregation on a Pyridine-Terminated Self-Assembled Monolayer. PMID:32428284
Novel Coordination Polymer of Cadmium (II) with L-Tryptophan. PMID:32423064
Polymorphism and phase transformation in the dimethyl sulfoxide solvate of 2,3,5,6-tetrafluoro-1,4-diiodobenzene. PMID:32367835
Synthesis of N-substituted 3-(2-aryl-2-oxoethyl)-3-hydroxyindolin-2-ones and their conversion to N-substituted (E)-3-(2-aryl-2-oxoethylidene)indolin-2-ones: synthetic sequence, spectroscopic characterization and structures of four 3-hydroxy compounds and five oxoethylidene products. PMID:32367824
Sodium sulfite heptahydrate and its relation to sodium carbonate heptahydrate. PMID:32367823
Synthesis, decomposition studies and crystal structure of a three-dimensional CuCN network structure with protonated N-methylethanolamine as the guest cation. PMID:32367820
Phenyl(thio)phosphon(amid)ate Benzenesulfonamides as Potent and Selective Inhibitors of Human Carbonic Anhydrases II and VII Counteract Allodynia in a Mouse Model of Oxaliplatin-Induced Neuropathy. PMID:32364386
Facile Supramolecular Engineering of Porphyrin cis Tautomers: The Case of β-Octabromo-meso-tetraarylporphyrins. PMID:32337452
An Oxalate-Bridged Copper(II) Complex Combining Monodentate Benzoate, 2,2'-bipyridine and Aqua Ligands: Synthesis, Crystal Structure and Investigation of Magnetic Properties. PMID:32326057
Quality by Design Optimization of Cold Sonochemical Synthesis of Zidovudine-Lamivudine Nanosuspensions. PMID:32316398
Metal-Organic Frameworks with Hexakis(4-carboxyphenyl)benzene: Extensions to Reticular Chemistry and Introducing Foldable Nets. PMID:32312041
Artificial Iron Proteins: Modeling the Active Sites in Non-Heme Dioxygenases. PMID:32309932
Brucine: A Review of Phytochemistry, Pharmacology, and Toxicology. PMID:32308621
Relation Between Crystal Structures of Precursors and Final Products: Example of Vitamin D Intermediates. PMID:32295313
Crystal structure, Hirshfeld surface analysis and computational study of 2-chloro-N-[4-(methyl-sulfan-yl)phen-yl]acetamide. PMID:32280511
Norpsilocin: freebase and fumarate salt. PMID:32280510
Crystal structure of a new phen-yl(morpholino)methane-thione derivative: 4-[(morpholin-4-yl)carbothioyl]benzoic acid. PMID:32280508
Crystal structure and Hirshfeld surface analysis of 3,4-di-hydro-2H-anthra[1,2-b][1,4]dioxepine-8,13-dione. PMID:32280507
Crystal structure and Hirshfeld surface analysis of 2-amino-3-hy-droxy-pyridin-1-ium 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxa-thia-zin-3-ide. PMID:32280506
Structural investigation of methyl 3-(4-fluoro-benzo-yl)-7-methyl-2-phenyl-indolizine-1-carboxyl-ate, an inhibitory drug towards Mycobacterium tuberculosis. PMID:32280505
Crystal structure of (R,S)-2-hy-droxy-4-(methyl-sulfan-yl)butanoic acid. PMID:32280504
Intra-molecular 1,5-S⋯N σ-hole inter-action in (E)-N'-(pyridin-4-yl-methyl-idene)thio-phene-2-carbohydrazide. PMID:32280503
Synthesis and crystal structures of two 1,3-di(alk-yloxy)-2-(methyl-sulfan-yl)imidazolium tetra-fluorido-borates. PMID:32280502
Crystal structures of trans-acetyl-dicarbon-yl(η5-cyclo-penta-dien-yl)(1,3,5-tri-aza-7-phosphaadamantane)molybdenum(II) and trans-acetyl-di-carbon-yl(η5-cyclo-penta-dien-yl)(3,7-diacetyl-1,3,7-tri-aza-5-phosphabi-cyclo-[3.3.1]nona-ne)molyb-den-um(II). PMID:32280501
Silver(I) nitrate two-dimensional coordination polymers of two new pyrazine-thio-phane ligands: 5,7-di-hydro-1H,3H-dithieno[3,4-b:3',4'-e]pyrazine and 3,4,8,10,11,13-hexa-hydro-1H,6H-bis-([1,4]di-thio-cino)[6,7-b:6',7'-e]pyrazine. PMID:32280500
Crystal structure of (4-chloro-phen-yl)(4-methyl-piperidin-1-yl)methanone. PMID:32280499
Different packing motifs in the crystal structures of three mol-ecular salts containing the 2-amino-5-carb-oxy-anilinium cation: C7H9N2O2 +·Cl-, C7H9N2O2 +·Br- and C7H9N2O2 +·NO3 -·H2O. PMID:32280498
Crystal structure of 1,4,8,11-tetra-methyl-1,4,8,11-tetra-azonia-cyclo-tetra-decane bis-[chlorido-chromate(VI)] dichloride from synchrotron X-ray data. PMID:32280497
A redetermination of the crystal structure of the mannitol complex NH4[Mo2O5(C6H11O6)]·H2O: hydrogen-bonding scheme and Hirshfeld surface analysis. PMID:32280496
Crystal structure and Hirshfeld surface analysis of (C7H9N4O2)[ZnCl3(H2O)]. PMID:32280493
The first coordination compound of 6-fluoro-nicotinate: the crystal structure of a one-dimensional nickel(II) coordination polymer containing the mixed ligands 6-fluoro-nicotinate and 4,4'-bi-pyridine. PMID:32280492
Crystal structure of 2-[bis(benzylsulfanyl)methyl]-6-methoxyphenol. PMID:32280489
Crystal structure of ethyl 2-(5-amino-1-benzene-sulfonyl-3-oxo-2,3-di-hydro-1H-pyrazol-2-yl)acetate. PMID:32280488
Unexpected formation of a co-crystal containing the chalcone (E)-1-(5-chloro-thio-phen-2-yl)-3-(3-methyl-thio-phen-2-yl)prop-2-en-1-one and the keto-enol tautomer (Z)-1-(5-chloro-thio-phen-2-yl)-3-(3-methyl-thio-phen-2-yl)prop-1-en-1-ol. PMID:32280487
Crystal structure and Hirshfeld surface analysis of 3,6-bis-(pyrimidin-2-yl)-1,4-di-hydro-1,2,4,5-tetra-zine dihydrate. PMID:32280486
Antibacterial properties of 5-substituted derivatives of rhodanine-3-carboxyalkyl acids. Part II. PMID:32273800
Directing 2D-Coordination Networks: Combined Effects of a Conformationally Flexible 3,2':6',3″-Terpyridine and Chain Length Variation in 4'-(4-n-Alkyloxyphenyl) Substituents. PMID:32260325
Thermal Behavior of Iron Arsenides Under Non-Oxidizing Conditions. PMID:32258877
p-Aminobenzoate Organic Salts as Potential Plant Growth Regulators for Tomatoes. PMID:32252303
In Situ Assessment of Intrinsic Strength of X-I⋯OA-Type Halogen Bonds in Molecular Crystals with Periodic Local Vibrational Mode Theory. PMID:32235623
Are Alkynyl Spacers in Ancillary Ligands in Heteroleptic Bis(diimine)copper(I) Dyes Beneficial for Dye Performance in Dye-Sensitized Solar Cells? PMID:32230862
Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions. PMID:32223165
Reversible Switching between Nonporous and Porous Phases of a New SIFSIX Coordination Network Induced by a Flexible Linker Ligand. PMID:32216372
Mechanochemical Formation of Racemic Praziquantel Hemihydrate with Improved Biopharmaceutical Properties. PMID:32210129
Interconversion and reactivity of manganese silyl, silylene, and silene complexes. PMID:32206252
Simple Trans-Platinum Complex Bearing 3-Aminoflavone Ligand Could Be a Useful Drug: Structure-Activity Relationship of Platinum Complex in Comparison with Cisplatin. PMID:32204470
Isostructural Inorganic-Organic Piperazine-1,4-diium Chlorido- and Bromidoantimonate(III) Monohydrates: Octahedral Distortions and Hydrogen Bonds. PMID:32192110
IMPRESSION - prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy. PMID:32190270
The Influence of Halogenated Hypercarbon on Crystal Packing in the Series of 1-Ph-2-X-1,2-dicarba-closo-dodecaboranes (X = F, Cl, Br, I). PMID:32155946
Crystal structure and Hirshfeld surface analysis of 4-allyl-2-meth-oxy-6-nitro-phenol. PMID:32148895
Synthesis and crystal structure of (1,4,7,10-tetra-aza-cyclo-dodecane-κ4 N)(tetra-sulfido-κ2 S 1,S 4)manganese(II). PMID:32148894
Crystal structure of 1-[(4-methylbenzene)sulfonyl]pyrrolidine. PMID:32148893
Syntheses and crystal structures of the one-dimensional coordination polymers formed by [Ni(cyclam)]2+ cations and 1,3-bis-(3-carb-oxy-prop-yl)tetra-methyl-disiloxane anions in different degrees of deprotonation. PMID:32148892
Crystal structure analysis of ethyl 3-(4-chloro-phen-yl)-1,6-dimethyl-4-methyl-sulfanyl-1H-pyrazolo[3,4-b]pyridine-5-carboxyl-ate. PMID:32148891
Polymorphism of 2-(5-benzyl-6-oxo-3-phenyl-1,6-di-hydro-pyridazin-1-yl)acetic acid with two monoclinic modifications: crystal structures and Hirshfeld surface analyses. PMID:32148889
Crystal structure and Hirshfeld surface analysis of (E)-3-(benzyl-idene-amino)-5-phenyl-thia-zolidin-2-iminium bromide. PMID:32148888
A binuclear CuII/CaII thio-cyanate complex with a Schiff base ligand derived from o-vanillin and ammonia. PMID:32148887
Whole-mol-ecule disorder of the Schiff base compound 4-chloro-N-(4-nitro-benzyl-idene)aniline: crystal structure and Hirshfeld surface analysis. PMID:32148886
The crystal structures and Hirshfeld surface analyses of a cadmium(II) and a zinc(II) mononuclear complex of the new tetrakis-substituted pyrazine ligand N,N',N'',N'''-[pyrazine-2,3,5,6-tetra-yltetra-kis-(methyl-ene)]tetra-kis-(N-methyl-aniline). PMID:32148885
Crystal structures and Hirshfeld surface analyses of two new tetra-kis-substituted pyrazines and a degredation product. PMID:32148884
Crystal structure of (R)-5-[(R)-3-(4-chloro-phen-yl)-5-methyl-4,5-di-hydro-isoxazol-5-yl]-2-methyl-cyclo-hex-2-enone. PMID:32148883
Phospho-rescent mono- and diiridium(III) complexes cyclo-metalated by fluorenyl- or phenyl-pyridino ligands with bulky substituents, as prospective OLED dopants. PMID:32148882
Structural, Hirshfeld and DFT studies of conjugated D-π-A carbazole chalcone crystal. PMID:32148881
Crystal structure, Hirshfeld surface analysis and DFT studies of 1-[r-2,c-6-diphenyl-t-3-(propan-2-yl)piperidin-1-yl]ethan-1-one. PMID:32148879
Crystal structure, Hirshfeld surface analysis and inter-action energy and DFT studies of 1-(1,3-benzo-thia-zol-2-yl)-3-(2-hy-droxy-eth-yl)imidazolidin-2-one. PMID:32148878
Conversion of di-aryl-chalcones into 4,5-di-hydro-pyrazole-1-carbo-thio-amides: mol-ecular and supra-molecular structures of two precursors and three products. PMID:32148876
Synthesis, crystal structure, and thermal properties of poly[aqua-(μ5-2,5-di-carb-oxy-benzene-1,4-di-carboxyl-ato)strontium]. PMID:32148875
Crystal structure of a two-dimensional metal-organic framework assembled from lithium(I) and γ-cyclo-dextrin. PMID:32148874
Syntheses and crystal structures of a new pyrazine dicarboxamide ligand, N 2,N 3-bis-(quinolin-8-yl)pyrazine-2,3-dicarboxamide, and of a copper perchlorate binuclear complex. PMID:32148871
Crystal structure of poly[(μ3-4-amino-1,2,5-oxa-diazole-3-hydroxamato)thallium(I)]. PMID:32148870
Crystal structure of 1,4,8,11-tetra-methyl-1,4,8,11-tetra-azonia-cyclo-tetra-decane bis-(perchlorate) dichloride from synchrotron X-ray data. PMID:32148869
Bulky 2,6-disubstituted aryl siloxanes and a disilanamine. PMID:32148868
Crystal structure of a nickel compound comprising two nickel(II) complexes with different ligand environments: [Ni(tren)(H2O)2][Ni(H2O)6](SO4)2. PMID:32148867
Crystal structure of imidazo[1,5-a]pyridinium-based hybrid salt (C13H12N3)2[MnCl4]. PMID:32148866
Crystal structure of the mixed methanol and ethanol solvate of bis-{3,4,5-trimeth-oxy-N'-[1-(pyridin-2-yl)ethyl-idene]benzohydrazidato}zinc(II). PMID:32148865
Crystal structure of 2-methyl-1,2,3,4-tetra-hydro-iso-quinoline trihydrate. PMID:32148864
Crystal structure and Hirshfeld surface analysis of the methanol solvate of sclareol, a labdane-type diterpenoid. PMID:32148863
A Supramolecular Approach to Structure-Based Design with A Focus on Synthons Hierarchy in Ornithine-Derived Ligands: Review, Synthesis, Experimental and in Silico Studies. PMID:32138329
Charting Hydrogen Bond Anisotropy. PMID:32105473
Inclusion of the Phytoalexin trans-Resveratrol in Native Cyclodextrins: A Thermal, Spectroscopic, and X-Ray Structural Study. PMID:32102298
Interplay between Polymorphism and Isostructurality in the 2-Fur- and 2-Thenaldehyde Semi- and Thiosemicarbazones. PMID:32102204
The Methyl Torsion in Unsaturated Compounds. PMID:32095699
Electrochemical Properties and Structure of Multi-Ferrocenyl Phosphorus Thioesters. PMID:32093122
Structural Diversity of Nickel and Manganese Chloride Complexes with Pyridin-2-One. PMID:32075095
Crystal structures and Hirshfeld surface analysis of trans-bis-(thio-cyanato-κN)bis-{2,4,6-trimethyl-N-[(pyridin-2-yl)methyl-idene]aniline-κ2 N,N'}manganese(II) and trans-bis-(thio-cyanato-κN)bis-{2,4,6-trimethyl-N-[(pyridin-2-yl)methyl-idene]aniline-κ 2 N,N'}nickel(II)). PMID:32071764
Crystal structure, Hirshfeld surface analysis, inter-action energy and DFT studies of (2Z)-2-(2,4-di-chloro-benzyl-idene)-4-nonyl-3,4-di-hydro-2H-1,4-benzo-thia-zin-3-one. PMID:32071763
Crystal structure, synthesis and thermal properties of bis-(4-benzoyl-pyridine-κN)bis-(iso-thio-cyanato-κN)bis-(methanol-κN)iron(II). PMID:32071762
Poly[[tetra-deca-kis-(μ-propionato)hepta-barium] propionic acid monosolvate tetra-hydrate]. PMID:32071759
Crystal structure of a tripeptide biphenyl hybrid C50H56N6O10·0.5H2O. PMID:32071757
An indenide-tethered N-heterocyclic stannylene. PMID:32071756
Synthesis, crystal structure and spectroscopic and Hirshfeld surface analysis of 4-hy-droxy-3-meth-oxy-5-nitro-benzaldehyde. PMID:32071754
Crystal structure of 4-methyl-N-(4-methyl-benz-yl)benzene-sulfonamide. PMID:32071753
Structural characterization and Hirshfeld surface analysis of 2-iodo-4-(penta-fluoro-λ6-sulfan-yl)benzo-nitrile. PMID:32071752
The first coordination compound of deprotonated 2-bromo-nicotinic acid: crystal structure of a dinuclear paddle-wheel copper(II) complex. PMID:32071751
The synthesis, crystal structure and Hirshfeld analysis of 4-(3,4-di-methyl-anilino)-N-(3,4-di-methyl-phen-yl)quinoline-3-carboxamide. PMID:32071747
Crystal structures of (E)-5-(4-methyl-phen-yl)-1-(pyridin-2-yl)pent-2-en-4-yn-1-one and [3,4-bis(phenyl-ethyn-yl)cyclo-butane-1,2-di-yl]bis-(pyridin-2-yl-methanone). PMID:32071745
Crystal structures of chlorido-[dihy-droxybis-(1-imino-eth-oxy)]arsanido-κ3 N,As,N']platinum(II) and of a polymorph of chlorido-[dihy-droxybis-(1-imino-prop-oxy)arsanido-κ3 N,As,N']platinum(II). PMID:32071743
Synthesis and crystal structure of 3-(adamantan-1-yl)-4-(2-bromo-4-fluoro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione. PMID:32071740
Crystal structure, spectroscopic characterization and Hirshfeld surface analysis of aqua-dichlorido-{N-[(pyridin-2-yl)methyl-idene]aniline}copper(II) monohydrate. PMID:32071738
Crystal structure, DFT and MEP study of (E)-2-{[(3-chloro-phen-yl)imino]-meth-yl}-6-methyl-phenol. PMID:32071736
Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate. PMID:32071735
Crystal structure, DFT and Hirshfeld surface analysis of (E)-N'-[(1-chloro-3,4-di-hydro-naph-thal-en-2-yl)methyl-idene]benzohydrazide monohydrate. PMID:32071734
Synthesis and crystal structures of a bis-(3-hy-droxy-cyclo-hex-2-en-1-one) and two hexa-hydro-quinoline derivatives. PMID:32071733
Density Functional Theory, Chemical Reactivity, Pharmacological Potential and Molecular Docking of Dihydrothiouracil-Indenopyridopyrimidines with Human-DNA Topoisomerase II. PMID:32070048
A Field-Effect Transistor Based on Cumulenic sp-Carbon Atomic Wires. PMID:32067464
How Many Pnicogen Bonds can be Formed to a Central Atom Simultaneously? PMID:32052970
Organic Salts of p-Coumaric Acid and Trans-Ferulic Acid with Aminopicolines. PMID:32050511
Mercury 4.0: from visualization to analysis, design and prediction. PMID:32047413
Single and Double-Stranded 1D-Coordination Polymers with 4'-(4-Alkyloxyphenyl)-3,2':6',3"-terpyridines and {Cu2(μ-OAc)4} or {Cu4(μ3-OH)2(μ-OAc)2(μ3-OAc)2(AcO-κO)2} Motifs. PMID:32033051
Competition between Intra and Intermolecular Triel Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Lewis Bases. PMID:32024163
Mercaptothiacalixarenes Steer 24 Copper(I) Centers to form a Hollow-Sphere Structure Featuring Cu2 S2 Motifs with Exceptionally Short Cu⋅⋅⋅Cu Distances. PMID:32009289
Exopolyhedral Ligand Orientation Controls Diastereoisomer in Mixed-Metal Bis(carboranes). PMID:31991685
Exploring ion-ion preferences through structure-property correlations: amino acid-derived, bis(guanidinium) disiloxane salts. PMID:31959807
High-pressure polymorphism in pyridine. PMID:31949905
Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethyl-enedi-amine and non-coordinated benzoate. PMID:31921462
Bis{4-[(2-hy-droxy-5-meth-oxy-3-nitro-benzyl-idene)amino]-phen-yl} ether. PMID:31921459
Syntheses and crystal structures of 2,2,5-trimethyl-1,3-dioxane-5-carb-oxy-lic acid and 2,2,5-trimethyl-1,3-dioxane-5-carb-oxy-lic anhydride. PMID:31921458
Synthesis and crystal structure of (1,8-naphth-yridine-κ2 N,N')[2-(1H-pyrazol-1-yl)phenyl-κ2 N 2,C 1]iridium(III) hexa-fluorido-phosphate di-chloro-methane monosolvate. PMID:31921457
An unusually short inter-molecular N-H⋯N hydrogen bond in crystals of the hemi-hydro-chloride salt of 1-exo-acetamido-pyrrolizidine. PMID:31921456
Crystal structure and Hirshfeld surface analysis of (E)-3-(3-iodo-phen-yl)-1-(4-iodo-phen-yl)prop-2-en-1-one. PMID:31921455
Syntheses and crystal structures of three [M(acac)2(TMEDA)] complexes (M = Mn, Fe and Zn). PMID:31921454
Crystal structure and Hirshfeld surface analysis of 4-{[(anthracen-9-yl)meth-yl]amino}-benzoic acid. PMID:31921453
Crystal and mol-ecular structures of a binuclear mixed ligand complex of silver(I) with thio-cyanate and 1H-1,2,4-triazole-5(4H)-thione. PMID:31921450
Crystal structure of the coordination polymer catena-poly[[[(acetonitrile-κN)copper(I)]-μ3-1,3-dithiolane-κ3 S:S:S'] hexafluoridophosphate]. PMID:31921449
Crystal structure, Hirshfeld analysis and a mol-ecular docking study of a new inhibitor of the Hepatitis B virus (HBV): ethyl 5-methyl-1,1-dioxo-2-{[5-(pentan-3-yl)-1,2,4-oxa-diazol-3-yl]meth-yl}-2H-1,2,6-thia-diazine-4-carboxyl-ate. PMID:31921445
checkCIF validation ALERTS: what they mean and how to respond. PMID:31921444
Overcoming Crystallinity Limitations of Aluminium Metal-Organic Frameworks by Oxalic Acid Modulated Synthesis. PMID:31913529
Revisiting van der Waals Radii: From Comprehensive Structural Analysis to Knowledge-Based Classification of Interatomic Contacts. PMID:31912957
fromage: A library for the study of molecular crystal excited states at the aggregate scale. PMID:31909830
Improved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix. PMID:31909743
Refinement of organic crystal structures with multipolar electron scattering factors. PMID:31908353
Molecular Geometry Prediction using a Deep Generative Graph Neural Network. PMID:31892716
Does repeat synthesis in materials chemistry obey a power law? PMID:31879338
Computer-Aided Design of Cefuroxime Axetil/Cyclodextrin System with Enhanced Solubility and Antimicrobial Activity. PMID:31878057
The crystal structure of the triclinic polymorph of 1,4-bis-([2,2':6',2''-terpyridin]-4'-yl)benzene. PMID:31871763
Crystal structure, Hirshfeld surface analysis and inter-action energy and DFT studies of 1-methyl-3-(prop-2-yn-1-yl)-2,3-di-hydro-1H-1,3-benzo-diazol-2-one. PMID:31871762
(E)-3-{[(2-Bromo-3-methyl-phen-yl)imino]-meth-yl}benzene-1,2-diol: crystal structure and Hirshfeld surface analysis. PMID:31871760
Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[5-(4-methyl-benz-yl)-6-oxo-3-phenyl-1,6-di-hydro-pyridazin-1-yl]acetic acid. PMID:31871759
Crystal structure, computational study and Hirshfeld surface analysis of ethyl (2S,3R)-3-(3-amino-1H-1,2,4-triazol-1-yl)-2-hy-droxy-3-phenyl-propano-ate. PMID:31871758
Synthesis, crystal structure and characterizations of di-μ-cyanido-1:2κ2 N:C;2:3κ2 C:N-bis-(4,7,13,16,21,24-hexa-oxa-1,10-di-aza-bicyclo-[8.8.8]hexacosa-ne)-1κ8 N 1,N 10,O 4,O 7,O 13,O 16,O 21,O 24;3κ8 N 1,N 10,O 4,O 7,O 13,O 16,O 21,O 24-[5,10,15,20-tetra-kis-(4-chloro-phen-yl)porphyrinato-2κ4 N]-2-iron(II)-1,3-dipotassium(I) tetra-hydro-furan disolvate with an unknown solvent. PMID:31871757
Crystal structures of (E)-3-(4-hy-droxy-benzyl-idene)chroman-4-one and (E)-3-(3-hy-droxy-benzyl-idene)-2-phenyl-chroman-4-one. PMID:31871756
Crystal and mol-ecular structure of jatrophane diterpenoid (2R,3R,4S,5R,7S,8S,9S,13S,14S,15R)-2,3,8,9-tetra-acet-oxy-5,14-bis-(benzo-yloxy)-15-hydroxy-7-(iso-butano-yloxy)jatropha-6(17),11(E)-diene. PMID:31871751
Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[(E)-2-(thio-phen-2-yl)ethenyl]-4,5-di-hydro-pyridazin-3(2H)-one. PMID:31871750
Crystal structure of pyridinium tetra-iso-thio-cyanato-dipyridine-chromium(III) pyridine monosolvate. PMID:31871749
Crystal structure of [K(18-crown-6)]+ 2[Pt(CN)4]2. PMID:31871748
Crystal structure of a new polymorph of 3-acetyl-8-meth-oxy-2H-chromen-2-one. PMID:31871747
Synthesis, crystal structure and Hirshfeld surface analysis of diethyl 2,6-dimethyl-4-(thio-phen-3-yl)-1,4-di-hydro-pyridine-3,5-di-carboxyl-ate. PMID:31871746
Crystal structure and Hirshfeld surface analysis of a zinc xanthate complex containing the 2,2'-bi-pyridine ligand. PMID:31871745
Crystal structure of 4-chloro-2-nitro-benzoic acid with 4-hy-droxy-quinoline: a disordered structure over two states of 4-chloro-2-nitro-benzoic acid-quinolin-4(1H)-one (1/1) and 4-hy-droxy-quinolinium 4-chloro-2-nitro-benzoate. PMID:31871744
(μ-Di-tert-butyl-silanediolato)bis-[bis-(η5-cyclo-penta-dien-yl)methyl-zirconium]. PMID:31871743
Crystal structure of 1,4-bis-[5-(2-meth-oxy-phen-yl)-2H-tetra-zol-2-yl]butane. PMID:31871742
Crystal structure and Hirshfeld surface analysis of poly[tris-(μ4-benzene-1,4-di-carboxyl-ato)tetra-kis-(di-methyl-formamide)-trinickel(II)]: a two-dimensional coordination network. PMID:31871741
Organically pillared layer framework of [Eu(NH2-BDC)(ox)(H3O)]. PMID:31871740
Crystal structure of benzo[h]quinoline-3-carbox-amide. PMID:31871739
An iridium complex with an unsupported Ir-Zn bond: di-iodido-(η5-penta-methyl-cyclo-penta-dien-yl)bis-(tri-methyl-phosphane)iridiumzinc(Ir-Zn) benzene hemisolvate. PMID:31871738
Crystal structure of 4,6-dimethyl-2-[(2,3,4,6-tetra-O-acetyl-β-d-galacto-pyranos-yl)sulfan-yl]pyrimidine. PMID:31871737
Some reflections on symmetry: pitfalls of automation and some illustrative examples. PMID:31871736
Hyperpolarization of Pyridyl Fentalogues by Signal Amplification By Reversible Exchange (SABRE). PMID:31844604
3D-Printed Solid Dispersion Drug Products. PMID:31835682
Conformation-dependent restraints for polynucleotides: the sugar moiety. PMID:31799624
Efficient Screening for Ternary Molecular Ionic Cocrystals Using a Complementary Mechanosynthesis and Computational Structure Prediction Approach. PMID:31793669
Federating Structural Models and Data: Outcomes from A Workshop on Archiving Integrative Structures. PMID:31780431
Copper bis-Dipyridoquinoxaline Is a Potent DNA Intercalator that Induces Superoxide-Mediated Cleavage via the Minor Groove. PMID:31779066
Simulated NIR spectra as sensitive markers of the structure and interactions in nucleobases. PMID:31758033
Synthesis and crystal structure of (E)-1,2-bis-[2-(methyl-sulfan-yl)phen-yl]diazene. PMID:31709113
Crystal structure of catena-poly[[[(2-eth-oxy-pyrazine-κN)copper(I)]-di-μ2-cyanido] [copper(I)-μ2-cyanido]]. PMID:31709111
Crystal structure and Hirshfeld surface analysis of 2-(4-nitro-phen-yl)-2-oxoethyl 2-chloro-benzoate. PMID:31709110
The 'super acid' BF3H2O stabilized by 1,4-dioxane: new preparative aspects and the crystal structure of BF3H2O·C4H8O2. PMID:31709109
Crystal structures of 2-(2-bromo-5-fluoro-phen-yl)-8-eth-oxy-3-nitro-2H-thio-chromene and 2-(2-bromo-5-fluoro-phen-yl)-7-meth-oxy-3-nitro-2H-thio-chromene. PMID:31709108
Crystal structure, Hirshfeld surface analysis and PIXEL calculations of a 1:1 epimeric mixture of 3-[(4-nitro-benzyl-idene)amino]-2(R,S)-(4-nitro-phenyl)-5(S)-(propan-2-yl)imidazolidin-4-one. PMID:31709107
Crystal structures of two dimeric nickel di-phenyl-acetate com-plexes. PMID:31709106
Crystal structure and Hirshfeld surface analysis of 2-(4-nitro-phen-yl)-2-oxoethyl picolinate. PMID:31709105
Crystal structure and photoluminescence properties of catena-poly[[bis-(1-benzyl-1H-imidazole-κN 3)cadmium(II)]-di-μ-azido-κ4 N 1:N 3]. PMID:31709102
Different packing motifs mediated by weak inter-actions and polymorphism in the crystal structures of five 2-(benzyl-idene)benzosuberone derivatives. PMID:31709101
Synthesis and crystal structure of (E)-2-({2-[aza-niumyl-idene(methyl-sulfan-yl)meth-yl]hydrazinyl-idene}meth-yl)benzene-1,4-diol hydrogen sulfate. PMID:31709100
Crystal structure and Hirshfeld surface analysis of (E)-6-(4-hy-droxy-3-meth-oxy-styr-yl)-4,5-di-hydro-pyridazin-3(2H)-one. PMID:31709099
Crystal structure and Hirshfeld surface analysis of 2,2'-{(1E,1'E)-[ethane-1,2-diylbis(aza-nylyl-idene)]bis-(methanylyl-idene)}bis-[4-(tri-fluoro-meth-oxy)phenol]copper(II) hydro-quinone hemisolvate. PMID:31709098
Crystal structure and Hirshfeld surface analysis of (2E,2'E)-1,1'-[seleno-bis-(4,1-phenyl-ene)]bis-[3-(4-chloro-phen-yl)prop-2-en-1-one]. PMID:31709097
Crystal structure and Hirshfeld surface analysis of 2-(4-nitro-phen-yl)-2-oxoethyl benzoate. PMID:31709096
Crystal structure of a 1:1 cocrystal of nicotinamide with 2-chloro-5-nitro-benzoic acid. PMID:31709095
Crystal structures and hydrogen-bonding analysis of a series of solvated ammonium salts of molybdenum(II) chloride clusters. PMID:31709094
The first structural characterization of the proton-ated aza-cyclam ligand in catena-poly[[[(perchlorato)copper(II)]-μ-3-(3-carb-oxy-prop-yl)-1,5,8,12-tetra-aza-3-azonia-cyclo-tetra-deca-ne] bis-(per-chlorate)]. PMID:31709093
Crystal structures of the two isomeric hydrogen-bonded cocrystals 2-chloro-4-nitro-benzoic acid-5-nitro-quinoline (1/1) and 5-chloro-2-nitro-benzoic acid-5-nitro-quinoline (1/1). PMID:31709092
Crystal structure, synthesis and thermal properties of bis-(aceto-nitrile-κN)bis-(4-benzoyl-pyridine-κN)bis-(iso-thio-cyanato-κN)nickel(II). PMID:31709090
Crystal structures and Hirshfeld surface analyses of 4-benzyl-6-phenyl-4,5-di-hydro-pyridazin-3(2H)-one and methyl 2-[5-(2,6-di-chloro-benz-yl)-6-oxo-3-phenyl-1,4,5,6-tetra-hydropyridazin-1-yl]acetate. PMID:31709089
Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis. PMID:31709087
Crystal structure, Hirshfeld surface analysis and inter-action energy and DFT studies of (2Z)-4-benzyl-2-(2,4-di-chloro-benzyl-idene)-2H-1,4-benzo-thia-zin-3(4H)-one. PMID:31709085
Crystal structure, DFT and Hirshfeld surface analysis of 2-amino-4-(2-chloro-phen-yl)-7-hy-droxy-4H-benzo[1,2-b]pyran-3-carbo-nitrile. PMID:31709082
Tetra-n-butyl-ammonium orotate monohydrate: knowledge-based comparison of the results of accurate and lower-resolution analyses and a non-routine disorder refinement. PMID:31709081
Crystal structure and Hirshfeld surface analysis of 2-amino-pyridinium hydrogen phthalate. PMID:31709080
Crystal structure, DFT calculation, Hirshfeld surface analysis and energy framework study of 6-bromo-2-(4-bromo-phen-yl)imidazo[1,2-a]pyridine. PMID:31709079
Crystal structure of benzyl N'-[(1E,4E)-1,5-bis-(4-meth-oxy-phen-yl)penta-1,4-dien-3-yl-idene]hydrazine-1-carbodi-thio-ate. PMID:31709078
One-dimensional ladder gallium coordination polymer. PMID:31709077
Crystal structures, syntheses, and spectroscopic and electrochemical measurements of two push-pull chromophores: 2-[4-(di-methyl-amino)-benzyl-idene]-1H-indene-1,3(2H)-dione and (E)-2-{3-[4-(di-meth-ylamino)-phen-yl]allyl-idene}-1H-indene-1,3(2H)-dione. PMID:31709075
Synthesis, crystal structure and Hirshfeld surface analysis of 4-[3-(4-hy-droxy-phen-yl)-4,5-di-hydro-1H-pyrazol-5-yl]-2-meth-oxy-phenol monohydrate. PMID:31709074
The crystal structures of two novel polymorphs of bis-(oxonium) ethane-1,2-di-sulfonate. PMID:31709073
Crystal structure and DFT study of a zinc xanthate complex. PMID:31709072
Synthesis and structure of 2,4,6-tri-cyclo-butyl-1,3,5-trioxane. PMID:31709071
PDBe: improved findability of macromolecular structure data in the PDB. PMID:31691821
The Early Years of 2,2'-Bipyridine-A Ligand in Its Own Lifetime. PMID:31683694
Hinged and Wide: A New P^P Ligand for Emissive [Cu(P^P)(N^N)][PF6] Complexes. PMID:31683579
Natural selection based on coordination chemistry: computational assessment of [4Fe-4S]-maquettes with non-coded amino acids. PMID:31641437
Crystal structures of two charge-transfer com-plexes of benzo[1,2-c:3,4-c':5,6-c'']tri-thio-phene (D 3h -BTT). PMID:31636997
Crystal structures of two 4H-chromene derivatives: 2-amino-3-cyano-4-(3,4-di-chloro-phen-yl)-7-hy-droxy-4H-benzo[1,2-b]pyran 1,4-dioxane monosolvate and 2-amino-3-cyano-4-(2,6-di-chloro-phen-yl)-7-hy-droxy-4H-benzo[1,2-b]pyran. PMID:31636996
Crystal structure and Hirshfeld surface analysis of N-(tert-but-yl)-2-(phenyl-ethyn-yl)imidazo[1,2-a]pyridin-3-amine. PMID:31636995
Crystal structures of 3-chloro-2-nitro-benzoic acid with quinoline derivatives: 3-chloro-2-nitro-benzoic acid-5-nitro-quinoline (1/1), 3-chloro-2-nitro-benzoic acid-6-nitro-quinoline (1/1) and 8-hy-droxy-quinolinium 3-chloro-2-nitro-benzoate. PMID:31636993
Crystal structure of tetra-kis-(tetra-hydro-furan-κO)bis-(tri-fluoro-methane-sulfonato-κO)iron(II). PMID:31636992
Crystal structure and Hirshfeld surface analysis of 3-amino-5-phenyl-thia-zolidin-2-iminium bromide. PMID:31636991
Crystal structure of poly[[di-aqua-tetra-μ2-cyanido-iron(II)platinum(II)] acetone disolvate]. PMID:31636989
The crystal structures and Hirshfeld surface analysis of 6-(naphthalen-1-yl)-6a-nitro-6,6a,6b,7,9,11a-hexa-hydro-spiro-[chromeno[3',4':3,4]pyrrolo-[1,2-c]thia-zole-11,11'-indeno-[1,2-b]quinoxaline] and 6'-(naphthalen-1-yl)-6a'-nitro-6',6a',6b',7',8',9',10',12a'-octa-hydro-2H-spiro-[ace-naphthyl-ene-1,12'-chromeno[3,4-a]indolizin]-2-one. PMID:31636986
Crystal structure and Hirshfeld surface analysis of 3-(cyclo-propyl-meth-oxy)-4-(di-fluoro-meth-oxy)-N-(pyridin-2-ylmeth-yl)benzamide. PMID:31636985
Crystal structure and Hirshfeld surface analysis of 2,2''',6,6'''-tetra-meth-oxy-3,2':5',3'':6'',3'''-quaterpyridine. PMID:31636984
The crystal structure of ((cyclo-hexyl-amino){(Z)-2-[(E)-5-meth-oxy-3-nitro-2-oxido-benzyl-idene-κO]hydrazin-1-yl-idene-κN 2}methane-thiol-ato-κS)(dimethyl sulfoxide-κS)platinum(II): a supra-molecular two-dimensional network. PMID:31636980
Crystal structure and Hirshfeld surface analysis of 5-(3,5-di-tert-butyl-4-hy-droxy-phen-yl)-3-phenyl-4,5-di-hydro-1H-pyrazole-1-carboxamide. PMID:31636977
Crystal structure of bis-[2-(1H-benzimidazol-2-yl-κN 3)aniline-κN]bis-(nitrato-κO)cadmium(II). PMID:31636976
Crystal structure and mol-ecular Hirshfeld surface analysis of acenaphthene derivatives obeying the chlorine-methyl exchange rule. PMID:31636975
The crystal structure of the zwitterionic co-crystal of 2,4-di-chloro-6-{[(3-hy-droxy-prop-yl)azaniumyl]-meth-yl}phenolate and 2,4-di-chloro-phenol. PMID:31636974
The structure and Hirshfeld surface analysis of the salt 3-methacryl-amido-N,N,N-tri-methyl-propan-1-aminium 2-acryl-amido-2-methyl-propane-1-sulfonate. PMID:31636973
The crystal structures and Hirshfeld surface analyses of four 3,5-diacetyl-2-methyl-2,3-di-hydro-1,3,4-thia-diazol-2-yl derivatives. PMID:31636972
Crystal structure of catena-poly[[[bis-(3-oxo-1,3-di-phenyl-prop-1-enolato-κ2 O,O')zinc(II)]-μ2-tris-[4-(pyridin-3-yl)phen-yl]amine-κ2 N:N'] tetra-hydro-furan monosolvate]. PMID:31636971
Crystal structure of 4-bromo-N-[(3,6-di-tert-butyl-9H-carbazol-1-yl)methyl-idene]aniline. PMID:31636970
2-{(1E)-[(E)-2-(2,6-Di-chloro-benzyl-idene)hydrazin-1-yl-idene]meth-yl}phenol: crystal structure, Hirshfeld surface analysis and computational study. PMID:31636969
Crystal structure and Hirshfeld surface analysis of 2-hy-droxy-7-meth-oxy-1,8-bis-(2,4,6-tri-chloro-benzo-yl)naphthalene. PMID:31636968
Crystal structures and Hirshfeld surface analyses of (E)-N'-benzyl-idene-2-oxo-2H-chromene-3-carbo-hydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N'-(3,4,5-trimeth-oxybenzyl-idene)-2H-chromene-3-carbohydrazide: lattice energy and inter-molecular inter-action energy calculations for the former. PMID:31636966
Crystal structure of (1S,2R)-2-[(3R,4S)-3-methyl-4-phenyl-1,2,3,4-tetra-hydro-isoquinolin-2-yl]-1,2-di-phenyl-ethanol. PMID:31636965
Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features. PMID:31636516
From Ethanolamine Precursor Towards ZnO-How N Is Released from the Experimental and Theoretical Points of View. PMID:31623410
Planar three-coordinate iron sulfide in a synthetic [4Fe-3S] cluster with biomimetic reactivity. PMID:31611632
A quantitative uncertainty metric controls error in neural network-driven chemical discovery. PMID:31588334
The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation. PMID:31579352
Why is interoperability between the two fields of chemical crystallography and protein crystallography so difficult? PMID:31576212
Iridium piano stool complexes with activity against S. aureus and MRSA: it is past time to truly think outside of the box. PMID:31534656
Unique roles of iron and zinc binding to the yeast Fe-S cluster scaffold assembly protein "Isu1". PMID:31532427
Intermolecular Non-Covalent Carbon-Bonding Interactions with Methyl Groups: A CSD, PDB and DFT Study. PMID:31527496
Structural Insights into Influence of Isomerism on Properties of Open Shell Cobalt Coordination System. PMID:31527386
The synthesis and crystal structure of bis-[3,3-diethyl-1-(phenyl-imino-κN)thio-urea-κS]silver hexa-fluorido-phosphate. PMID:31523474
Synthesis and redetermination of the crystal structure of salicyl-aldehyde N(4)-morpholino-thio-semi-carbazone. PMID:31523473
Synthesis and crystal structure of tert-butyl 1-(2-iodo-benzo-yl)cyclo-pent-3-ene-1-carboxyl-ate. PMID:31523471
Crystal structure of (E)-3-(2-hy-droxy-4-methyl-phen-yl)-1-(2,4,6-tri-meth-oxy-phen-yl)prop-2-en-1-one. PMID:31523470
Crystal structure of a binuclear mixed-valence ytterbium complex containing a 2-anthracene-substituted phenoxide ligand. PMID:31523468
Crystal structure and Hirshfeld surface analysis of lapachol acetate 80 years after its first synthesis. PMID:31523467
Synthesis, characterization, crystal structure and supra-molecularity of ethyl (E)-2-cyano-3-(3-methyl-thio-phen-2-yl)acrylate and a new polymorph of ethyl (E)-2-cyano-3-(thio-phen-2-yl)acrylate. PMID:31523466
Crystal structure and Hirshfeld surface analysis of 4-(4-methyl-benz-yl)-6-phenyl-pyridazin-3(2H)-one. PMID:31523465
Absolute structure of (3aS,5S,7aS,7bS,9aR,10R,12aR,12bS)-7b-hy-droxy-4,4,7a,9a,12a-penta-methyl-10-[(2'R)-6-methyl-heptan-2-yl]-2,8,9-trioxo-octa-deca-hydro-benzo[d]indeno-[4,5-b]azepin-5-yl acetate from 62-year-old crystals. PMID:31523464
Crystal structure of tetra-methyl-ammonium 1,1,7,7-tetra-cyano-hepta-2,4,6-trienide. PMID:31523463
Syntheses and crystal structures of 2-methyl-1,1,2,3,3-penta-phenyl-2-sila-propane and 2-methyl-1,1,3,3-tetra-phenyl-2-silapropan-2-ol. PMID:31523462
The first crystal structure of the pyrrolo-[1,2-c]oxazole ring system. PMID:31523461
Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfan-yl]-1-[2-(tri-fluoro-meth-yl)phen-yl]-1H-tetra-zole. PMID:31523460
Crystal structure and magnetic properties of bis-[butyl-tris-(1H-pyrazol-1-yl)borato]iron(II). PMID:31523459
Synthesis and structure of push-pull merocyanines based on barbituric and thio-barbituric acid. PMID:31523455
Crystal structure and Hirshfeld surface analysis of bis-(benzoato-κ2 O,O')[bis-(pyridin-2-yl-κN)amine]nickel(II). PMID:31523454
New insights and innovation from a million crystal structures in the Cambridge Structural Database. PMID:31489338
Deciphering the hydrogen-bonding scheme in the crystal structure of triphenylmethanol: a tribute to George Ferguson and co-workers. PMID:31484815
The many flavours of halogen bonds - message from experimental electron density and Raman spectroscopy. PMID:31484805
3D Electron Diffraction: The Nanocrystallography Revolution. PMID:31482114
DFT Study of the CNS Ligand Effect on the Geometry, Spin-State, and Absorption Spectrum in Ruthenium, Iron, and Cobalt Quaterpyridine Complexes. PMID:31460197
Structural and Thermal Studies of New Triphenyltin Complexes. PMID:31460124
Synthesis and Characterization in Rodent Brain of the Subtype-Selective NR2B NMDA Receptor Ligand [11C]Ro04-5595 as a Potential Radiotracer for Positron Emission Tomography. PMID:31460083
Heterobimetallic Single-Source Precursors: A Springboard to the Synthesis of Binary Intermetallics. PMID:31459692
Infrared Spectroscopy of Polybenzimidazole in the Dry and Hydrate Forms: A Combined Experimental and Computational Study. PMID:31459258
New Reactions for Old Ions: Cage Rearrangements, Hydrolysis, and Two-Electron Reduction of nido-Decaborane in Neat 1-Ethyl-3-Methylimidazolium Acetate. PMID:31458977
Experimental and Computational Evidence for "Double Pancake Bonds": The Role of Dispersion-Corrected DFT Methods in Strongly Dimerized 5-Aryl-1λ2,3λ2-dithia-2,4,6-triazines. PMID:31458400
Supramolecular Packing of a Series of N-Phenylamides and the Role of NH···O=C Interactions. PMID:31458083
PPh3 Propeller Diastereomers: Bonding Motif PhPPh3 Face-On π-Ar in Half-Sandwich Compounds [(π-Ar)LL'MPPh3]. PMID:31457942
Acyclovir as an Ionic Liquid Cation or Anion Can Improve Aqueous Solubility. PMID:31457670
Metal Substitution and Solvomorphism in Alkylthiolate-Bridged Zn3 and HgZn2 Metal Clusters. PMID:31457242
Understanding the Tabletability Differences between Indomethacin Polymorphs Using Powder Brillouin Light Scattering. PMID:31428879
Bioactivity of Methoxylated and Methylated 1-Hydroxynaphthalene-2-Carboxanilides: Comparative Molecular Surface Analysis. PMID:31426567
Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity. PMID:31423863
Crystal structures of four dimeric manganese(II) bromide coordination complexes with various derivatives of pyridine N-oxide. PMID:31417808
Crystal structure of (E)-N'-(3,4-di-hydroxy-benzyl-idene)-4-hy-droxy-benzohydrazide. PMID:31417807
(3,5-Di-methyl-adamantan-1-yl)ammonium methane-sulfonate (memanti-nium mesylate): synthesis, structure and solid-state properties. PMID:31417806
Crystal structures of two isomeric 2-aryl-3-phenyl-1,3-thia-zepan-4-ones. PMID:31417805
A molybdenum tris-(di-thiol-ene) complex coordinates to three bound cobalt centers in three different ways. PMID:31417803
Syntheses and structures of piperazin-1-ium ABr2 (A = Cs or Rb): hybrid solids containing 'curtain wall' layers of face- and edge-sharing ABr6 trigonal prisms. PMID:31417801
Syntheses and crystal structures of a new family of hybrid perovskites: C5H14N2·ABr3·0.5H2O (A = K, Rb, Cs). PMID:31417800
Crystal structure of tetra-μ-acetato-bis-[(5-amino-2-methyl-sulfanyl-1,3,4-thia-diazole-κN 1)copper(II)]. PMID:31417799
Crystal structure and Hirshfeld surface analysis of 2,5-di-bromo-terephthalic acid ethyl-ene glycol monosolvate. PMID:31417797
(E)-6,6'-(Diazene-1,2-di-yl)bis-(1,10-phenanthrolin-5-ol) tri-chloro-methane disolvate: a superconjugated ligand. PMID:31417796
Crystal structures of an imidazo[1,5-a]pyridinium-based ligand and its (C13H12N3)2[CdI4] hybrid salt. PMID:31417794
Crystal structure of a low-spin poly[di-μ3-cyanido-di-μ2-cyanido-bis-(μ2-2-ethyl-pyrazine)-dicopper(I)iron(II)]. PMID:31417793
Crystal structures and Hirshfeld surface analyses of the two isotypic compounds (E)-1-(4-bromo-phen-yl)-2-[2,2-di-chloro-1-(4-nitro-phen-yl)ethen-yl]diazene and (E)-1-(4-chloro-phen-yl)-2-[2,2-di-chloro-1-(4-nitro-phen-yl)ethen-yl]diazene. PMID:31417792
Crystal structure of 4,4'-bis-(4-bromo-phen-yl)-1,1',3,3'-tetra-thia-fulvalene. PMID:31417791
Crystal structure of poly[[(μ3-hydroxido-κ3 O:O:O)(μ3-selenato-κ3 O 1:O 2:O 3)tris-[μ3-2-(1,2,4-triazol-4-yl)acetato-κ3 N 1:N 2:O]tricopper(II)] dihydrate]. PMID:31417789
Crystal structure of (15,20-bis-(2,3,4,5,6-penta-fluoro-phen-yl)-5,10-{(pyridine-3,5-di-yl)bis-[(sulfane-diyl-methyl-ene)[1,1'-biphen-yl]-4',2-di-yl]}porph-yrin-ato)nickel(II) di-chloro-methane x-solvate (x > 1/2) showing a rare CN5 coordination. PMID:31417788
Crystal structure and Hirshfeld surface analysis of (E)-3-[(4-chloro-benzyl-idene)amino]-5-phenyl-thia-zolidin-2-iminium bromide. PMID:31417787
Bis(mefloquinium) butane-dioate ethanol monosolvate: crystal structure and Hirshfeld surface analysis. PMID:31417785
Syntheses, crystal structures and Hirshfeld surface analyses of (3aR,4S,7R,7aS)-2-(perfluoro-pyridin-4-yl)-3a,4,7,7a-tetra-hydro-4,7-methano-iso-indole-1,3-dione and (3aR,4S,7R,7aS)-2-[(perfluoro-pyridin-4-yl)-oxy]-3a,4,7,7a-tetra-hydro-4,7-methano-iso-indole-1,3-dione. PMID:31417783
Crystal structure of catena-poly[[gold(I)-μ-cyanido-[di-aqua-bis-(2-phenyl-pyrazine)-iron(II)]-μ-cyanido] dicyanidogold(I)]. PMID:31417782
Crystal structure, DFT study and Hirshfeld surface analysis of 1-nonyl-2,3-di-hydro-1H-indole-2,3-dione. PMID:31417780
Crystal structure of 2-(methyl-amino)-tropone. PMID:31417778
Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2H-chromen-4-yl)-oxy]acetic acid dimethyl sulfoxide monosolvate. PMID:31417777
Crystal structures of two new isocoumarin derivatives: 8-amino-6-methyl-3,4-diphenyl-1H-isochromen-1-one and 8-amino-3,4-diethyl-6-methyl-1H-isochromen-1-one. PMID:31417776
Two isomers of [1-benzyl-4-(pyridin-2-yl-κN)-1H-1,2,3-triazole-κN 3]di-chlorido-bis-(dimethyl sulfoxide-κS)ruthenium(II). PMID:31417774
Crystal structures and Hirshfeld surface analysis of a series of 4-O-aryl-perfluoro-pyridines. PMID:31417773
Multicentered hydrogen bonding in 1-[(1-de-oxy-β-d-fructo-pyranos-1-yl)aza-nium-yl]cyclo-pentane-carboxyl-ate ('d-fructose-cyclo-leucine'). PMID:31417772
Crystal structure of two N'-(1-phenyl-benzyl-idene)-2-(thio-phen-3-yl)acetohydrazides. PMID:31417771
BraggNet: integrating Bragg peaks using neural networks. PMID:31396028
Flavonoids from Brazilian Cerrado: Biosynthesis, Chemical and Biological Profile. PMID:31395797
5-Methyl-1,3-phenyl-ene bis-[5-(di-methyl-amino)-naphthalene-1-sulfonate]: crystal structure and DFT calculations. PMID:31392029
Mol-ecular and crystal structure of 5,9-dimethyl-5H-pyrano[3,2-c:5,6-c']bis-[2,1-benzo-thia-zin]-7(9H)-one 6,6,8,8-tetroxide di-methyl-formamide monosolvate. PMID:31392028
Crystal structures of two CuII compounds: catena-poly[[chlorido-copper(II)]-μ-N-[eth-oxy(pyridin-2-yl)methyl-idene]-N'-[oxido(pyridin-3-yl)methyl-idene]hydrazine-κ4 N,N',O:N''] and di-μ-chlorido-1:4κ2 Cl:Cl-2:3κ2 Cl:Cl-di-chlorido-2κCl,4κCl-bis[μ3-eth-oxy(pyridin-2-yl)methano-lato-1:2:3κ3 O:N,O:O;1:3:4κ3 O:O:N,O]bis-[μ2-eth-oxy(pyridin-2-yl)methano-lato-1:2κ3 N,O:O;3:4κ3 N,O:O]tetracopper(II). PMID:31392027
Crystal structure of (E)-N-cyclo-hexyl-2-(2-hy-droxy-3-methyl-benzyl-idene)hydrazine-1-carbo-thio-amide. PMID:31392026
Synthesis, detailed geometric analysis and bond-valence method evaluation of the strength of π-arene bonding of two isotypic cationic prehnitene tin(II) complexes: [{1,2,3,4-(CH3)4C6H2}2Sn2Cl2][MCl4]2 (M = Al and Ga). PMID:31392023
Crystal structure, spectroscopic characterization and Hirshfeld surface analysis of trans-di-aqua-[2,5-bis-(pyridin-4-yl)-1,3,4-oxa-diazole]di-thio-cyanato-nickel(II). PMID:31392022
(1R,2S,4r)-1,2,4-Tri-phenyl-cyclo-pentane-1,2-diol and (1R,2S,4r)-4-(2-meth-oxy-phen-yl)-1,2-di-phenyl-cyclo-pentane-1,2-diol: application as initiators for ring-opening polymerization of ∊-caprolactone. PMID:31392020
Crystal structure and the DFT and MEP study of 4-benzyl-2-[2-(4-fluoro-phen-yl)-2-oxoeth-yl]-6-phenyl-pyridazin-3(2H)-one. PMID:31392019
Crystal structures of trans-di-aqua-(3-R-1,3,5,8,12-penta-aza-cyclo-tetra-deca-ne)copper(II) isophthalate hydrates (R = benzyl or pyridin-3-ylmethyl). PMID:31392016
Inter-molecular hydrogen bonding in isostructural pincer complexes [OH-( t-BuPOCOP t-Bu)MCl] (M = Pd and Pt). PMID:31392015
Synthesis and crystal structure of a new hybrid organic-inorganic material containing neutral mol-ecules, cations and hepta-molybdate anions. PMID:31392013
Crystal structures of two bis-carbamoyl-methyl-phosphine oxide (CMPO) compounds. PMID:31392011
Crystal structure, DFT and MEP study of (E)-2-[(2-hy-droxy-5-meth-oxy-benzyl-idene)amino]-benzo-nitrile. PMID:31392010
Crystal structure of pirfenidone (5-methyl-1-phenyl-1H-pyridin-2-one): an active pharmaceutical ingredient (API). PMID:31392009
Crystal structure and DFT study of benzyl 1-benzyl-2-oxo-1,2-di-hydro-quinoline-4-carboxyl-ate. PMID:31392008
Synthesis, characterization, and crystal structure of aqua-bis-(4,4'-dimeth-oxy-2,2'-bi-pyridine)[μ-(2R,3R)-tartrato(4-)]dicopper(II) octa-hydrate. PMID:31392006
Synthesis, crystal structure and Hirshfeld surface analysis of 2-chloro-3-[(E)-(2-phenyl-hydrazinyl-idene)meth-yl]quinoline. PMID:31392004
Some chalcones derived from thio-phene-3-carbaldehyde: synthesis and crystal structures. PMID:31392003
Structure and Hirshfeld surface analysis of the salt N,N,N-trimethyl-1-(4-vinyl-phen-yl)methanaminium 4-vinyl-benzene-sulfonate. PMID:31392001
Crystal structure and Hirshfeld surface analysis of (2E)-3-(4-chloro-3-fluoro-phen-yl)-1-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one. PMID:31392000
Crystal structure of N-(di-phenyl-phosphor-yl)-2-meth-oxy-benzamide. PMID:31391999
Crystal structure of N,N'-bis-[3-(methyl-sulfan-yl)prop-yl]-1,8:4,5-naphthalene-tetra-carb-oxy-lic di-imide. PMID:31391998
Crystal structure of a polymorph of μ-oxido-bis-[(5,10,15,20-tetra-phenyl-porphyrinato)iron(III)]. PMID:31391997
Crystal structure of 210,220-bis-(2,6-di-chloro-phen-yl)-4,7,12,15-tetra-oxa-2(5,15)-nickel(II)porpyhrina-1,3(1,2)-dibenzena-cyclo-hepta-deca-phane-9-yne di-chloro-methane monosolvate. PMID:31391996
Crystal structure of 3,14-diethyl-2,13-di-aza-6,17-diazo-niatri-cyclo-[16.4.0.07,12]docosane dinitrate dihydrate from synchrotron X-ray data. PMID:31391995
Crystal structure, synthesis and thermal properties of tetra-kis-(4-benzoyl-pyridine-κN)bis-(iso-thio-cyanato-κN)iron(II). PMID:31391994
Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-eth-oxy-quinoline-4-carboxyl-ate. PMID:31391993
Zn and Ni complexes of pyridine-2,6-di-carboxyl-ates: crystal field stabilization matters! PMID:31391992
Crystal structure of 5-(4-tert-but-oxy-phen-yl)-3-(4-n-octyloxyphen-yl)-4,5-di-hydro-isoxazole. PMID:31391990
Crystal structure and Hirshfeld surface analysis of ethyl 2-[5-(3-chloro-benz-yl)-6-oxo-3-phenyl-1,6-di-hydro-pyridazin-1-yl]acetate. PMID:31391989
Crystal structure of 7,8,15,16,17-penta-thiadi-spiro-[5.2.59.36]hepta-deca-ne. PMID:31391988
Crystal structures of butyl 2-amino-5-hy-droxy-4-(4-nitro-phen-yl)benzo-furan-3-carboxyl-ate and 2-meth-oxy-ethyl 2-amino-5-hy-droxy-4-(4-nitro-phen-yl)benzo-furan-3-carboxyl-ate. PMID:31391987
Crystal structures and Hirshfeld surface analyses of 4,4'-{[1,3-phenyl-enebis(methyl-ene)]bis-(-oxy)}bis-(3-meth-oxy-benzaldehyde) and 4,4'-{[(1,4-phenyl-ene-bis(methyl-ene)]bis-(-oxy)}bis-(3-meth-oxy-benzalde-hyde). PMID:31391986
Crystal structure of butane-1,4-diyl bis-(furan-2-carboxyl-ate). PMID:31391985
Crystal structure and Hirshfeld surface analysis of tris-(2,2'-bi-pyridine)-nickel(II) bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide) dihydrate. PMID:31391984
Crystal structure of bis(μ-{2-[(5-bromo-2-oxido-benzyl-idene)amino]-eth-yl}sulfanido-κ3 N,O,S){2,2'-[(3,4-di-thia-hexane-1,6-di-yl)bis-(nitrilo-methanylyl-idene)]bis-(4-bromo-phenolato)-κ4 O,N,N',O'}dicobalt(III) di-methyl-formamide monosolvate. PMID:31391983
Crystal structure of zymonic acid and a redetermination of its precursor, pyruvic acid. PMID:31391982
Crystal structure of methyl α-l-rhamno-pyranosyl-(1→2)-α-l-rhamno-pyran-oside monohydrate. PMID:31391981
Bis[μ-bis-(2,6-diiso-propyl-phen-yl) phosphato-κ2 O:O']bis-[(2,2'-bi-pyridine-κ2 N,N')lithium] toluene disolvate and its catalytic activity in ring-opening polymerization of ∊-caprolactone and l-dilactide. PMID:31391980
Crystal structures of a series of 6-aryl-1,3-diphenyl-fulvenes. PMID:31391978
Crystal structure of (N,N'-ethyl-enebis{3-[2-(3-nitro-phen-yl)hydrazin-1-yl-idene]-4-oxo-pentan-2-iminato})copper(II)-3-[2-(3-nitro-phen-yl)hydrazin-1-yl-idene]pentane-2,4-dione (1/1). PMID:31391977
Hirshfeld surface analysis and crystal structure of N-(2-meth-oxy-phen-yl)acetamide. PMID:31391976
Crystal structure and Hirshfeld surface analysis of new polymorph of racemic 2-phenyl-butyramide. PMID:31391975
Crystal structure of di-μ-chlorido-bis-[di-chlorido(l-histidinium-κO)cadmium(II)]. PMID:31391974
Crystal structure and Hirshfeld surface analysis of (Z)-6-[(2-hy-droxy-5-nitro-anilino)methyl-idene]-4-methyl-cyclo-hexa-2,4-dien-1-one. PMID:31391972
Crystal structure of tetra-kis-[μ-3-carboxy-1-(1,2,4-triazol-4-yl)adamantane-κ2 N 1:N 2]tetra-fluoridodi-μ2-oxido-dioxidodisilver(I)divanadium(V) tetra-hydrate. PMID:31391971
Crystal structure, Hirshfeld surface analysis and HOMO-LUMO analysis of (E)-N'-(3-hy-droxy-4-meth-oxy-benzyl-idene)nicotinohydrazide monohydrate. PMID:31391970
Crystal structure of poly[tetra-μ-chlorido-tetra-chlorido-bis-(μ3-4,4'-bi-1,2,4-triazole-κ3 N 1:N 2:N 1')(μ-4,4'-bi-1,2,4-triazole-κ3 N 1:N 1')tetra-copper(II)]. PMID:31391969
Bis[S-benzyl 3-(furan-2-yl-methyl-idene)di-thio-carbazato-κ2 N 3,S]copper(II): crystal structure and Hirshfeld surface analysis. PMID:31391968
Crystal structure and Hirshfeld surface analysis of (Z)-6-[(2-hy-droxy-4-methyl-anilino)-methyl-idene]-4-methyl-cyclo-hexa-2,4-dien-1-one. PMID:31391966
Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phen-oxy]phthalo-nitrile dimethyl sulfoxide monosolvate. PMID:31391965
Crystal structure and Hirshfeld surface analysis of a conformationally unsymmetrical bis-chalcone: (1E,4E)-1,5-bis-(4-bromo-phen-yl)penta-1,4-dien-3-one. PMID:31391964
Crystal structure and DFT study of (E)-2-chloro-4-{[2-(2,4-di-nitro-phen-yl)hydrazin-1-yl-idene]meth-yl}phenol aceto-nitrile hemisolvate. PMID:31391963
Crystal structure of bis-(4-meth-oxy-pyridine-κN)(meso-5,10,15,20-tetra-phenyl-porphyrinato-κ4 N,N',N'',N''')iron(III) perchlorate. PMID:31391961
The crystal structures of the ligand N-(quinolin-8-yl)pyrazine-2-carboxamide and of a tetra-nuclear copper(II) complex. PMID:31391960
Crystal structure of dimethyl N,N'-[(ethyne-1,2-di-yl)bis-(1,4-phenyl-enecarbon-yl)]bis-(l-alaninate). PMID:31391959
Crystal structure and Hirshfeld surface analysis of (E)-2-(2,4,6-tri-methyl-benzyl-idene)-3,4-di-hydro-naphthalen-1(2H)-one. PMID:31391958
Synthesis, structure determination and characterization by UV-Vis and IR spectroscopy of bis-(diiso-propyl-ammonium) cis-di-chlorido-bis(oxalato-κ2 O 1,O 2)stannate(IV). PMID:31391957
Crystal structure of 1-anilino-5-methyl-1H-1,2,3-triazole-4-carb-oxy-lic acid monohydrate. PMID:31391956
Crystal structures of the synthetic inter-mediate 3-[(6-chloro-7H-purin-7-yl)meth-yl]cyclo-butan-1-one, and of two oxetanocin derivatives: 3-[(6-chloro-8,9-di-hydro-7H-purin-7-yl)meth-yl]cyclo-butan-1-ol and 3-[(6-chloro-9H-purin-9-yl)meth-yl]cyclo-butan-1-ol. PMID:31391955
Crystal structure, Hirshfeld surface analysis and inter-action energy and DFT studies of 3-{(2Z)-2-[(2,4-di-chloro-phen-yl)methyl-idene]-3-oxo-3,4-di-hydro-2H-1,4-benzo-thia-zin-4-yl}propane-nitrile. PMID:31391953
Crystal structure and Hirshfeld surface analysis of N-(5-iodo-4-phenyl-thia-zol-2-yl)acetamide. PMID:31391952
Potassium chlorido-tris-(hypersil-oxy)aluminate dimer. PMID:31391951
Crystal structure and Hirshfeld surface analysis of dibutyl 5,5'-(pentane-3,3-diyl)bis(1H-pyrrole-5-carboxylate). PMID:31391950
Imidazol-2-ylidene stabilized tetrahedral cobalt carbonyl complexes: A computational and structural database study. PMID:31372565
3D-structured supports create complete data sets for electron crystallography. PMID:31346178
Competition in Coordination Assemblies: 1D-Coordination Polymer or 2D-Nets Based on Co(NCS)2 and 4'-(4-methoxyphenyl)-3,2':6',3″-terpyridine. PMID:31340430
Nitropyridine-1-Oxides as Excellent π-Hole Donors: Interplay between σ-Hole (Halogen, Hydrogen, Triel, and Coordination Bonds) and π-Hole Interactions. PMID:31336936
Coordination of 1-methyl-1,3-dihydro-2H-benzimidazole-2-selone to zinc and cadmium: Monotonic and non-monotonic bond length variations for [H(sebenzimMe)]2MCl2 complexes (M = Zn, Cd, Hg). PMID:31333278
Hydrogen Bond Enhanced Halogen Bonds: A Synergistic Interaction in Chemistry and Biochemistry. PMID:31318520
Radiation damage in small-molecule crystallography: fact not fiction. PMID:31316814
Plasticity in zwitterionic drugs: the bending properties of Pregabalin and Gabapentin and their hydrates. PMID:31316807
Multiresolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography. PMID:31305081
Experimental and molecular modeling study of a novel arylsulfonamide chalcone. PMID:31263963
Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. PMID:31259555
PerMM: A Web Tool and Database for Analysis of Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. PMID:31259547
A comprehensive study on crystal structure of a novel sulfonamide-dihydroquinolinone through experimental and theoretical approaches. PMID:31256254
A [2Fe-1S] Complex That Affords Access to Bimetallic and Higher-Nuclearity Iron-Sulfur Clusters. PMID:31247861
Discovery of Novel UV-Filters with Favorable Safety Profiles in the 5-Arylideneimidazolidine-2,4-dione Derivatives Group. PMID:31238526
The Distinct Conformational Landscapes of 4S-Substituted Prolines That Promote an endo Ring Pucker. PMID:31237705
Full-profile search-match by the Rietveld method. PMID:31236092
Pressure-Induced Polymorphism of Caprolactam: A Neutron Diffraction Study. PMID:31185609
HBr or not HBr? That is the question: crystal structure of 6-hydroxy-1,4-diazepane-1,4-diium dibromide redetermined. PMID:31166919
Crystallographic and spectroscopic character-ization of 4-nitro-2-(tri-fluoro-meth-yl)benzoic acid and 4-nitro-3-(tri-fluoro-meth-yl)benzoic acid. PMID:31161068
Crystal structure of 1-hepta-fluoro-tolyl-closo-1,2-dicarbadodeca-borane. PMID:31161066
(E,E)-3-Methyl-2,5-bis-(4-methyl-benzyl-idene)cyclo-penta-none: synthesis, characterization, Hirshfeld surface analysis and anti-bacterial activity. PMID:31161065
Qu-anti-tative analysis of weak non-covalent inter-actions in (Z)-3-(4-chloro-phen-yl)-2-phenyl-acrylo-nitrile: insights from PIXEL and Hirshfeld surface analysis. PMID:31161064
Crystal structure and Hirshfeld surface analysis of two 5,11-methano-benzo[g][1,2,4]triazolo[1,5-c][1,3,5]oxa-diazo-cine derivatives. PMID:31161063
The crystal structures of two new coumarin derivatives: 2-(4-{2-[(2-oxo-2H-chromen-4-yl)-oxy]acet-yl}piperazin-1-yl)acetamide and N-(2,4-di-meth-oxy-benz-yl)-2-[(2-oxo-2H-chromen-4-yl)-oxy]acetamide. PMID:31161061
A 1:1:1 co-crystal solvate comprising 2,2'-di-thiodi-benzoic acid, 2-chloro-benzoic acid and N,N-di-methyl-formamide: crystal structure, Hirshfeld surface analysis and computational study. PMID:31161060
(Z)-3-({[3-Meth-oxy-5-(tri-fluoro-meth-yl)phen-yl]imino}meth-yl)benzene-1,2-diol. PMID:31161059
Crystal structure and Hirshfeld surface analysis of (E)-1-(4-chloro-phen-yl)-2-[2,2-di-chloro-1-(4-fluoro-phen-yl)ethen-yl]diazene. PMID:31161058
Crystal structure and Hirshfeld surface analysis of dimethyl (1R*,3aS*,3a1 R*,6aS*,9R*,9aS*)-3a1,5,6,9a-tetra-hydro-1H,4H,9H-1,3a:6a,9-di-epoxy-phenalene-2,3-di-carboxyl-ate. PMID:31161057
Crystal structure of bis(μ2-tri-phenyl-acetato-κO:κO')bis(diisobutylaluminium). PMID:31161056
Crystal structure and Hirshfeld surface analysis of 2-(1H-indol-3-yl)ethanaminium acetate hemihydrate. PMID:31161055
Crystal structure of NiFe(CO)5[tris(pyridyl-meth-yl)aza-phosphatrane]: a synthetic mimic of the NiFe hydrogenase active site incorporating a pendant pyridine base. PMID:31161052
Sodium dirubidium citrate, NaRb2C6H5O7, and sodium dirubidium citrate dihydrate, NaRb2C6H5O7(H2O)2. PMID:31161051
Crystal structure of bis-[bis-(1,4,7-tri-aza-cyclo-nonane-κ3 N,N',N'')chromium(III)] tris-(tetra-chlorido-zincate) monohydrate from synchrotron X-ray data. PMID:31161050
Synthesis, crystal structure, spectroscopic features and Hirshfeld surfaces of 2-methyl-3-[(2-methyl-phen-yl)carbamo-yl]phenyl acetate. PMID:31161049
The Effect of Pressure on Halogen Bonding in 4-Iodobenzonitrile. PMID:31137795
Structural analysis of Cytochrome P450 BM3 mutant M11 in complex with dithiothreitol. PMID:31125381
Acoustomicrofluidic assembly of oriented and simultaneously activated metal-organic frameworks. PMID:31123252
Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints. PMID:31117663
Crystal structure and Hirshfeld surface analysis of rac-2-[2-(4-chloro-phen-yl)-3,4-di-hydro-2H-1-benzo-pyran-4-yl-idene]hydrazine-1-carbo-thio-amide. PMID:31110816
Crystal structure of 2,3,5,6-tetra-bromo-tereph-thalo--nitrile. PMID:31110815
Crystal structures of 4-{(E)-3-[(imino-λ5-aza-nyl-idene)amino]-prop-1-en-yl}-N,N-di-methyl-imidazole-1-sulfonamide and 2-[(imino-λ5-aza-nyl-idene)amino]-4-{(E)-3-[(imino-λ5-aza-nyl-idene)amino]-prop-1-en-yl}-N,N-di-methyl-imidazole-1-sulfonamide. PMID:31110813
Polymorphism and pseudosymmetry of 10,10'-oxybis(9-thia-10-hydro-10-boraanthracene). PMID:31110812
Crystal structure and optical properties of fused-ring chalcone (E)-3-(anthracen-9-yl)-1-(4-nitro-phen-yl)prop-2-en-1-one. PMID:31110811
Bromination of bis-(pyridin-2-yl) diselenide in methyl-ene chloride: the reaction mechanism and crystal structures of 1H-pyridine-2-selenenyl dibromide and its cyclo-adduct with cyclo-pentene (3aSR,9aRS)-2,3,3a,9a-tetra-hydro-1H-cyclo-penta-[4,5][1,3]selenazolo[3,2-a]pyridinium bromide. PMID:31110809
Crystal structure and Hirshfeld surface analysis of (μ-2-{4-[(carboxyl-atometh-yl)carbamo-yl]benz-amido}-acetato-κ2 O:O')bis-[bis-(1,10-phenanthroline-κ2 N,N')copper(II)] dinitrate N,N'-(1,4-phenyl-enedicarbon-yl)diglycine monosolvate octa-hydrate. PMID:31110808
Crystal structure and Hirshfeld surface analysis of (E)-3-[(4-fluoro-benzyl-idene)amino]-5-phenyl-thia-zolidin-2-iminium bromide. PMID:31110807
The crystal structures and Hirshfeld surface analysis of N',N'''-((1E,1'E)-{[methyl-enebis(-oxy)]bis-(6-bromo-3,1-phenyl-ene)}bis-(methan-ylyl-idene))bis-(isonicotinohydrazide) dihydrate and N',N'''-((1E,1'E)-{[butane-1,4-diylbis(-oxy)]bis-(2,1-phenyl-ene)}bis-(methan-ylyl-idene))bis-(isonicotino-hydrazide) [+ solvent]. PMID:31110806
Crystal structure and Hirshfeld surface analysis of 4-(2,6-di-chloro-benz-yl)-6-phenyl-pyridazin-3(2H)-one. PMID:31110805
Crystal structure of 4-(2-hy-droxy-3-meth-oxy-benzyl-amino)-benzoic acid di-methyl-formamide monosolvate monohydrate. PMID:31110804
Crystal structure of N,N'-[(ethane-1,2-di-yl)bis-(aza-nediylcarbono-thio-yl)]bis-(benzamide). PMID:31110803
Crystal structure and Hirshfeld surface analysis of 3-(4-meth-oxy-phen-yl)-1-methyl-4-phenyl-1H-pyrazolo-[3,4-d]pyrimidine. PMID:31110802
(E)-1-(Benzo[d][1,3]dioxol-5-yl)-3-([2,2'-bi-thio-phen]-5-yl)prop-2-en-1-one: crystal structure, UV-Vis analysis and theoretical studies of a new π-conjugated chalcone. PMID:31110801
Crystal structure of bis-{μ-2-meth-oxy-6-[(methyl-imino)-meth-yl]phenolato}bis-({2-meth-oxy-6-[(methyl-imino)-meth-yl]phenolato}nickel(II)) involving different coordination modes of the same Schiff base ligand. PMID:31110799
Tris(μ2-2-meth-oxy-6-{[(2-sulfido-eth-yl)imino]meth-yl}phenolato)trinickel(II) di-methyl-formamide monosolvate: crystal structure, spectroscopic characterization and anti-bacterial activity. PMID:31110798
Crystal structures and Hirshfeld surface analysis of 2-(adamantan-1-yl)-5-(4-fluoro-phen-yl)-1,3,4-oxa-diazole and 2-(adamantan-1-yl)-5-(4-chloro-phen-yl)-1,3,4-oxa-diazole. PMID:31110797
Sonochemical synthesis and crystal structure of di-methyl-ammonium bis-[3-carb-oxy-2-(di-methyl-amino)-propano-ato-κ2 N,O 1]chlorido-chromium(II) monohydrate. PMID:31110795
Crystal structure and Hirshfeld surface analysis of (E)-2-[1-hy-droxy-2-(pyridin-2-yl)eth-yl]-4-[2-(4-meth-oxy-phen-yl)diazen-1-yl]phenol. PMID:31110794
Crystal structure, Hirshfeld surface analysis and DFT study of (2Z)-2-(2,4-di-chloro-benzyl-idene)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)eth-yl]-3,4-di-hydro-2H-1,4-benzo-thia-zin-3-one. PMID:31110793
Crystal structure of diethyl 2-amino-5-{4-[bis-(4-methyl-phen-yl)amino]-benzamido}-thio-phene-3,4-di-carboxyl-ate. PMID:31110792
Crystal structure of N-{N-[N-(tert-but-oxy-carbon-yl)-l-α-aspart-yl]-l-α-aspart-yl}-l-α-aspartic acid 14,24,34-trimethyl ester 31-2-oxo-2-phenyl-ethyl ester {Boc-[Asp(OMe)]3-OPac}. PMID:31110791
Crystal structure of fac-aqua-[(E)-4-(benzo[d]thia-zol-2-yl)-N-(pyridin-2-yl-methyl-idene)aniline-κ2 N,N']tricarbonylrhenium(I) hexa-fluorido-phosphate methanol monosolvate. PMID:31110790
Comparison of the C-H⋯O bonding in two crystalline phases of 1,4-di-thiane 1,1,4,4-tetra-oxide. PMID:31110789
(E)-2-(2-Hy-droxy-3-methyl-benzyl-idene)-N-methyl-hydrazine-1-carbo-thio-amide: supra-molecular assemblies in two-dimensions mediated by N-H⋯S and C-H⋯π inter-actions. PMID:31110788
Crystal structure of 4,5,6,7,8,8-hexa-chloro-2-(3,4-di-meth-oxy-pheneth-yl)-3a,4,7,7a-tetra-hydro-1H-4,7-methano-iso-indole-1,3(2H)-dione [+solvent]. PMID:31110786
Crystal engineering with short-chained amphiphiles: deca-sodium octa-n-butane-sulfonate di-μ-chlorido-bis-[di-chlorido-palladate(II)] tetra-hydrate, a layered inorganic-organic hybrid material. PMID:31110785
Crystal structure of 1,3-di-tert-butyl-2-chloro-1,3,2-di-aza-phospho-rinane - a saturated six-membered phospho-rus nitro-gen heterocycle with a partially flattened chair conformation and a long PIII-Cl bond. PMID:31110784
Crystal structure of memantine-carb-oxy-borane. PMID:31110782
Crystal structure of 4-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclo-hex-yl] 2-methyl (2S,4S,5R)-1-[(2S,3R,5R)-5-meth-oxy-carbonyl-2-(2-methyl-phen-yl)pyrrolidine-3-carbon-yl]-5-(2-methyl-phen-yl)pyrrolidine-2,4-di-carboxyl-ate. PMID:31110780
Crystal structure of trans-di-aqua-(3,10-dimethyl-1,3,5,8,10,12-hexa-aza-cyclo-tetra-deca-ne)copper(II) pamoate. PMID:31110779
Crystal structure of penta-carbon-yl(2,2-di-fluoro-propane-thio-ato-κS)manganese(I). PMID:31110778
Structural Transformations in the Thermal Dehydration of [Cu2(bpa)(btec)(H2O)4]n Coordination Polymer. PMID:31086104
On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZF2C6H5 (Z = P, As, Sb, Bi) and NH3. PMID:31069527
Design guidelines for an electron diffractometer for structural chemistry and structural biology. PMID:31063148
Steric and Electronic Effects in Gold N-Heterocyclic Carbene Complexes Revealed by Computational Analysis. PMID:31061779
Mapping the Azolog Space Enables the Optical Control of New Biological Targets. PMID:31041380
Computational investigation of Au·H hydrogen bonds involving neutral AuI N-heterocyclic carbene complexes and amphiprotic binary hydrides. PMID:31028486
Microwave-Assisted Synthesis of Trazodone and Its Derivatives as New 5-HT1A Ligands: Binding and Docking Studies. PMID:31018618
Isolation of chloride- and hydride-bridged tri-iron and -zinc clusters in a tris(β-oxo-δ-diimine) cyclophane ligand. PMID:31012886
UV-irradiation of self-assembled triphenylamines affords persistent and regenerable radicals. PMID:30996983
A new route for the efficient metalation of unfunctionalized aromatics. PMID:30996927
Sometimes the Same, Sometimes Different: Understanding Self-Assembly Algorithms in Coordination Networks. PMID:30961295
Polymorphism of the dinuclear CoIII-Schiff base complex [Co2(o-van-en)3]·4CH3CN (o-van-en is a salen-type ligand). PMID:30957789
Exceptional hydrogen storage achieved by screening nearly half a million metal-organic frameworks. PMID:30952862
Synthesis and Characterization of 3-(1-((3,4-Dihydroxyphenethyl)amino)ethylidene)-chroman-2,4-dione as a Potential Antitumor Agent. PMID:30906500
Identification of the Tetrel Bonds between Halide Anions and Carbon Atom of Methyl Groups Using Electronic Criterion. PMID:30893831
Crystal structure of idelalisib tert-butanol monosolvate dihydrate. PMID:30867961
Crystal structure of dilithium potassium citrate, Li2KC6H5O7 determined from powder diffraction data and DFT calculations. PMID:30867960
Synthesis and crystal structure of 1,3-di-tert-butyl-2-chloro-4,4-diphenyl-1,3,2λ3,4-di-aza-phospha-siletidine. PMID:30867959
Host-guest supra-molecular inter-actions between a resorcinarene-based cavitand bearing a -COOH moiety and acetic acid. PMID:30867957
Synthesis and crystal structure of 2,4,6,8-tetra-kis-(3,5-di-tert-butyl-phen-oxy)pyrimido[5,4-d]pyrimidine: expansion of the Piedfort concept. PMID:30867954
Crystal structure, Hirshfeld surface analysis and DFT study of (2Z)-2-(4-fluoro-benzyl-idene)-4-(prop-2-yn-1-yl)-3,4-di-hydro-2H-1,4-benzo-thia-zin-3-one. PMID:30867952
Crystal structure of potassium [4-amino-5-(benzo[d]thia-zol-2-yl)-6-(methyl-sulfan-yl)pyrimidin-2-yl](phenyl-sulfon-yl)aza-nide di-methyl-formamide monosolvate hemihydrate. PMID:30867951
Crystal structure and Hirshfeld surface analysis of a Schiff base: (Z)-6-[(5-chloro-2-meth-oxy-anilino)methyl-idene]-2-hy-droxy-cyclo-hexa-2,4-dien-1-one. PMID:30867950
Crystal structure and magnetic properties of (tris-{4-[1-(2-meth-oxy-eth-yl)imidazol-2-yl]-3-aza-but-3-enyl}amine)-iron(II) bis-(hexa-fluorido-phosphate). PMID:30867949
Crystal structure of chlorido-{tris-[2-(iso-propyl-sulfan-yl)phen-yl]phosphane-κ4 P,S,S',S''}nickel(II) tri-fluoro-methane-sulfonate. PMID:30867947
Crystal structures of two nickel(II) macrocyclic salts: (5,7,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)nickel(II) bis-(perchlorate) monohydrate and (5,7,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)nickel(II) dibromide trihydrate. PMID:30867943
Crystal structure and Hirshfeld surfaces analysis of the nickel(II) complex of the Shiff base ligand 6,6'-{(1E,1'E)-[ethane-1,2-diylbis(aza-nylyl-idene)]bis-(methanylyl-idene)}bis-[2-(tri-fluoro-meth-oxy)phenol]. PMID:30867942
Crystal structure, Hirshfeld surface analysis and frontier mol-ecular orbital analysis of (E)-4-bromo-N'-(2,3-di-chloro-benzyl-idene)benzohydrazide. PMID:30867941
Crystal structure of a host-guest complex of the tris-urea receptor, 3-(4-nitro-phen-yl)-1,1-bis-{2-[3-(4-nitro-phen-yl)ureido]eth-yl}urea, that encapsulates hydrogen-bonded chains of di-hydrogen phosphate anions with separate tetra-n-butyl-ammonium counter-ions. PMID:30867940
Towards understanding π-stacking interactions between non-aromatic rings. PMID:30867913
Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field. PMID:30811190
Crystal structure of bromido-penta-kis-(tetra-hydro-furan-κO)magnesium bis-[1,2-bis-(di-phenyl-phosphan-yl)benzene-κ2 P,P']cobaltate(-1) tetra-hydro-furan disolvate. PMID:30800472
Crystal structure of bis(4-benzoyl-pyridine-κN)bis(methanol-κO)bis(thio-cyanato-κN)nickel(II) methanol monosolvate. PMID:30800471
Co-crystallization of 3,5-di-nitro-benzoic acid with two anti-psychotic agents: a simple 1:1 salt with trihexyphenidyl and a 1:2 acid salt containing a very short O-H⋯O hydrogen bond with chlorprothixene. PMID:30800470
Crystal structure determination of two pyridine derivatives: 4-[(E)-2-(4-meth-oxy-phen-yl)ethen-yl]-1-methyl-pyridin-1-ium hexa-fluoro-λ6-phosphane and 4-{(E)-2-[4-(di-methyl-amino)-phen-yl]ethen-yl}-1-phenyl-1λ5-pyridin-1-ylium hexa-fluoro-λ6-phosphane. PMID:30800469
Crystal structure of the co-crystal salt 2-amino-6-bromo-pyridinium 2,3,5,6-tetra-fluoro-benzoate. PMID:30800468
Crystal structure of a host-guest complex between mephedrone hydro-chloride and a tetra-phospho-nate cavitand. PMID:30800467
Crystal structure and Hirshfeld surface analysis of a bromo-chalcone: (E)-1-(3-bromo-phen-yl)-3-(2,6-di-chloro-phen-yl)prop-2-en-1-one. PMID:30800464
Crystal structure of 6-(4-chloro-phen-yl)-6a-nitro-6a,6b,8,9,10,12a-hexa-hydro-6H,7H-spiro[chromeno[3,4-a]indolizine-12,11'-indeno-[1,2-b]quinoxaline]. PMID:30800462
Synthesis, mol-ecular and crystal structure of 1-(1,2-di-hydro-phthalazin-1-yl-idene)-2-[1-(thio-phen-2-yl)ethyl-idene]hydrazine. PMID:30800461
Crystal structures of 6a,6b,7,11a-tetra-hydro-6H,9H-spiro-[chromeno[3',4':3,4]pyrrolo-[1,2-c]thia-zole-11,3'-indoline]-2',6-dione and 5'-methyl-6a,6b,7,11a-tetra-hydro-6H,9H-spiro-[chromeno[3',4':3,4]pyrrolo-[1,2-c]thia-zole-11,3'-indoline]-2',6-dione. PMID:30800460
Crystal structure of benzyl 2-naphthyl ether, a sensitiser for thermal paper. PMID:30800459
Crystal structure of trans-bis-[2-(1H-benzotriazol-1-yl)acetato-κO]bis-(ethano-lamine-κ2 N,O)copper(II). PMID:30800457
Sodium rubidium hydrogen citrate, NaRbHC6H5O7, and sodium caesium hydrogen citrate, NaCsHC6H5O7: crystal structures and DFT comparisons. PMID:30800455
The crystal structures of 6'-(4-chloro-phen-yl)- and 6'-(4-meth-oxy-phen-yl)-6a'-nitro-6a',6b',7',9',10',12a'-hexa-hydro-2H,6'H,8'H-spiro-[ace-naphthyl-ene-1,12'-chromeno[3,4-a]indolizin]-2-one. PMID:30800454
Crystal structure of 7'-(4-chloro-phen-yl)-2''-(4-meth-oxy-phen-yl)-7',7a',7'',8''-tetra-hydro-1'H,3'H,5''H-di-spiro-[indoline-3,5'-pyrrolo-[1,2-c]thia-zole-6',6''-quinoline]-2,5''-dione and an unknown solvent. PMID:30800449
Crystal structure of (1,3-thia-zole-2-carboxyl-ato-κN)(1,3-thia-zole-2-carb-oxy-lic acid-κN)silver(I). PMID:30800448
Crystal structures of [IrCl2(NHCHPh)((dppm)(C(N2dppm))-κ3 P,C,P')]Cl·5.5MeCN and [IrI(NHCHPh)(((dppm)C(N2))-κ2 P,C)(dppm-κ2 P,P')]I(I3)·0.5I2·MeOH·0.5CH2Cl2: triazene fragmentation in a PCN pincer iridium complex. PMID:30800447
Hydrogen-bonded mol-ecular salts of reduced benzo-thia-zole derivatives with carboxyl-ates: a robust (8) supra-molecular motif (even when disordered). PMID:30800445
Crystal structure of 2-[(2E)-2-methyl-3-phenyl-prop-2-en-1-yl-idene]-N-phenyl-hydrazinecarboxamide. PMID:30800444
Crystal structure of 4-[(2-hy-droxy-3-meth-oxy-benz-yl)amino]-benzoic acid hemihydrate. PMID:30800443
Crystal structure and Hirshfeld surface analysis of N-{2-[(E)-(4-methyl-benzyl-idene)amino]-phen-yl}-2-(5-methyl-1-H-pyrazol-3-yl)acetamide hemihydrate. PMID:30800442
Crystal structure of {2-methyl-2-[(pyridin-2-yl-meth-yl)amino]-propan-1-ol-κ3 N,N',O}bis-(nitrato-κO)copper(II) from synchrotron data. PMID:30800441
Crystal structure of tris-(2,2'-bi-pyridine)-cobalt(II) bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide). PMID:30800439
Crystal structure and Hirshfeld surface analysis of poly[[di-μ3-glycine-lithium] perchlorate]. PMID:30800437
Crystal structure, Hirshfeld surface analysis and electrostatic potential study of naturally occurring cassane-type diterpenoid Pulcherrimin C monohydrate at 100 K. PMID:30800434
Crystal structure of a new 2,6-bis-(imino)-pyridine derivative: (1E,1'E)-1,1'-(pyridine-2,6-di-yl)bis-[N-(4-chloro-phen-yl)ethan-1-imine]. PMID:30800433
Synthesis, X-ray crystal structure, Hirshfeld surface analysis and DFT studies of (E)-N'-(2-bromo-benzyl-idene)-4-methylbenzohydrazide. PMID:30800432
A new, deep quinoxaline-based cavitand receptor for the complexation of benzene. PMID:30800431
Halogen bonding as a supramolecular dynamics catalyst. PMID:30796220
New Rigid Polycyclic Bis(phosphane) for Asymmetric Catalysis. PMID:30764489
Electronic Structures of an [Fe(NNR2)]+/0/- Redox Series: Ligand Noninnocence and Implications for Catalytic Nitrogen Fixation. PMID:30762355
Counterion influence on dynamic spin properties in a V(iv) complex. PMID:30746097
X-ray Structure Elucidation of a Pt-Metalloporphyrin and Its Application for Obtaining Sensitive AuNPs-Plasmonic Hybrids Capable of Detecting Triiodide Anions. PMID:30736413
An Example of Polynomial Expansion: The Reaction of 3(5)-Methyl-1H-Pyrazole with Chloroform and Characterization of the Four Isomers. PMID:30720743
The solid-state structure of the β-blocker metoprolol: a combined experimental and in silico investigation. PMID:30720446
Crystal structure of 4-[(adamantan-1-yl)amino]-naphthalene-1,2-dione. PMID:30713743
Crystal structures of 2,3-bis-(thio-phen-2-yl)pyrido[2,3-b]pyrazine and 7-bromo-2,3-bis-(thio-phen-2-yl)pyrido[2,3-b]pyrazine. PMID:30713741
Crystal structure of 3,6-bis-(pyridin-2-yl)-1,4-di-hydro-1,2,4,5-tetra-zine. PMID:30713740
Crystal structure and Hirshfeld surface analysis of N,N'-[ethane-1,2-diylbis(-oxy)]bis-(4-methyl-benzene-sulfonamide). PMID:30713739
Crystal structure and Hirshfeld surface analysis of 5-[(5-nitro-1H-indazol-1-yl)meth-yl]-3-phenyl-4,5-di-hydro-isoxazole. PMID:30713737
Crystal structure of (RS)-4-(3-carb-oxy-1-ethyl-6,8-di-fluoro-4-oxo-1,4-di-hydro-quinolin-7-yl)-2-methyl-piperazin-1-ium 3-carb-oxy-5-fluoro-benzoate. PMID:30713736
Crystal structure of poly[[hexa-aqua-tris-(μ-3,6-di-oxo-cyclo-hexa-1,4-diene-1,4-diolato)dierbium(III)] octa-deca-hydrate]. PMID:30713735
Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-1-(4-bromo-phen-yl)-3-(3-fluoro-phen-yl)prop-2-en-1-one. PMID:30713734
Crystal structure and Hirshfeld surface analysis of a chalcone derivative: (E)-3-(4-fluoro-phen-yl)-1-(4-nitro-phen-yl)prop-2-en-1-one. PMID:30713733
Conformational dimorphism of 2,2'-methyl-enebis(isoindoline-1,3-dione). PMID:30713732
The crystal structures of four di-meth-oxy-benzaldehyde isomers. PMID:30713730
Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-di-chloro-methyl-2,3-di-hydro-1H-1,5-benzodiazepin-2-one. PMID:30713729
Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxo-indolin-3-yl-idene)propanedi-nitrile. PMID:30713726
Crystal structure of a second monoclinic polymorph of 3-meth-oxy-benzoic acid with Z' = 1. PMID:30713724
A 1:2 co-crystal of 2,2'-di-thiodi-benzoic acid and benzoic acid: crystal structure, Hirshfeld surface analysis and computational study. PMID:30713723
Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients. PMID:30713712
A jumping crystal predicted with molecular dynamics and analysed with TLS refinement against powder diffraction data. PMID:30713711
Tetrazoles via Multicomponent Reactions. PMID:30707567
5-Arylideneimidazolones with Amine at Position 3 as Potential Antibiotic Adjuvants against Multidrug Resistant Bacteria. PMID:30691112
Is the Fluorine in Molecules Dispersive? Is Molecular Electrostatic Potential a Valid Property to Explore Fluorine-Centered Non-Covalent Interactions? PMID:30678158
PEPCONF, a diverse data set of peptide conformational energies. PMID:30667382
The Effect of β-Hydrogen Atoms on Iron Speciation in Cross-Couplings with Simple Iron Salts and Alkyl Grignard Reagents. PMID:30653812
Iron-sulfur clusters have no right angles. PMID:30644841
Supramolecular Organogels Based on N-Benzyl, N'-Acylbispidinols. PMID:30641896
Predicting Site-Binding Modes of Ions and Water to Nucleic Acids Using Molecular Solvation Theory. PMID:30632365
Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor. PMID:30631082
Aspherical scattering factors for SHELXL - model, implementation and application. PMID:30575583
Crystal structure of a 1:1 salt of 4-amino-benzoic acid (vitamin B10) with pyrazinoic acid. PMID:30574402
Crystal structure and Hirshfeld surface analysis of two imidazo[1,2-a]pyridine derivatives: N-tert-butyl-2-(4-meth-oxy-phen-yl)-5-methyl-imidazo[1,2-a]pyridin-3-amine and N-tert-butyl-2-[4-(di-methyl-amino)-phen-yl]imidazo[1,2-a]pyridin-3-amine. PMID:30574400
Investigation of nitro-nitrito photoisomerization: crystal structure of trans-chlorido-nitro-(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ4 N,N',N'',N''')cobalt(III) chloride. PMID:30574399
Structures of the hydrate and dihydrate forms of the DNA-binding radioprotector methyl-pro-amine. PMID:30574398
Tetra-kis(4-benzoyl-pyridine-κN)bis-(iso-thio-cyanato-κN)manganese(II). PMID:30574397
Crystal structure of poly[bis-(μ-2-bromo-pyrazine)-tetra-μ2-cyanido-dicopper(I)iron(II)]: a bimetallic metal-organic framework. PMID:30574396
Crystal structures of two stilbazole derivatives: bis-{(E)-4-[4-(di-ethyl-amino)-styr-yl]-1-methyl-pyridin-1-ium} tetra-iodido-cadmium(II) and (E)-4-[4-(di-ethyl-amino)-styr-yl]-1-methyl-pyridin-1-ium 4-meth-oxy-benzene-sulfonate monohydrate. PMID:30574395
Crystal structure and Hirshfeld surface analysis of (E)-2,4-di-tert-butyl-6-[(3-chloro-4-methyl-phenyl-imino)-meth-yl]phenol. PMID:30574394
The enrichment ratio of atomic contacts in the crystal structure of isomeric, triply protonated, 4'-functionalized terpyridine cations with [ZnCl4]2- as counter-ion. PMID:30574393
Synthesis and crystal structures of 5,5'-(propane-2,2-di-yl)bis-(2-hy-droxy-benzaldehyde) and 5,5'-(propane-2,2-di-yl)bis-(2-hy-droxy-isophthalaldehyde). PMID:30574391
A new co-crystal dinuclear/trinuclear ZnII-ZnII/ZnII-SmIII-ZnII complex with a salen-type Schiff base ligand. PMID:30574389
Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methyl-phen-yl)-6-nitro-1H-indazole. PMID:30574388
2-{[2,8-Bis(tri-fluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium tri-chloro-acetate: crystal structure and Hirshfeld surface analysis. PMID:30574387
Crystal structure of 4-[(3-meth-oxy-2-oxidobenzyl-idene)azaniumyl]-benzoic acid methanol monosolvate. PMID:30574386
(μ-Methylenediphosphonato-κ4 O,O':O'',O''')bis[(ethyl-ene-diamine-κ2 N,N')palladium(II)] tetra-hydrate. PMID:30574384
Crystal structure and Hirshfeld surface analysis of 1-[(1-butyl-1H-1,2,3-triazol-4-yl)meth-yl]-3-methyl-quinoxalin-2(1H)-one. PMID:30574380
Hydrogen-bonding chain and dimer motifs in pyridinium and morpholinium hydrogen oxalate salts. PMID:30574378
Synthesis, mol-ecular structure and Hirshfeld surface analysis of (4-meth-oxy-phen-yl)[2-(methyl-sulfan-yl)thio-phen-3-yl]methanone. PMID:30574377
Formation and structural characterization of a potassium amidino-guanidinate. PMID:30574376
Crystal structure of bis-(μ2-meth-anolato-κO:κO)hexa-methyl-bis-(μ2-tri-phenyl-acetato-κO:κO')bis-(μ2-tri-phenyl-acetato-κ2 O,O':κO)dialuminiumdi-lanthanum toluene tetra-solvate. PMID:30574375
Four 1-aryl-1H-pyrazole-3,4-di-carboxyl-ate derivatives: synthesis, mol-ecular conformation and hydrogen bonding. PMID:30574374
Packing polymorphism in the structure of trans-aqua-[N,N'-bis-(salicyl-idene)ethane-1,2-di-amine-κ4 O,N,N',O']chlorido-manganese(III) monohydrate. PMID:30574373
Binary charge-transfer complexes using pyromellitic acid dianhydride featuring C-H⋯O hydrogen bonds. PMID:30574372
A 1:2 co-crystal of 2,2'-thiodi-benzoic acid and tri-phenyl-phosphane oxide: crystal structure, Hirshfeld surface analysis and computational study. PMID:30574371
Investigation of nitro-nitrito photoisomerization: crystal structures of trans-{2,2'-[ethane-1,2-diylbis(nitrilo-methyl-idyne)]diphenolato}(pyridine/4-methyl-pyridine)-nitro-cobalt(III). PMID:30574370
Crystal structure of di-μ-hydroxido-bis-{aqua-[ethyl (1,10-phenanthrolin-3-yl)phospho-nato-κ2 N,N']copper(II)} hepta-hydrate. PMID:30574368
Crystal structure and Hirshfeld surface analysis of 1-{[2-oxo-3-(prop-1-en-2-yl)-2,3-di-hydro-1H-1,3-benzo-diazol-1-yl]meth-yl}-3-(prop-1-en-2-yl)-2,3-di-hydro-1H-1,3-benzo-diazol-2-one. PMID:30574367
Two polymorphic forms of the oxathiin systemic fungicide active carboxine. PMID:30574366
Two polymorphs of 2-(prop-2-yn-1-yl-oxy)naphthalene-1,4-dione: solvent-dependent crystallization. PMID:30574364
Crystal structures of two hydrogen-bonded compounds of chloranilic acid-ethyl-eneurea (1/1) and chloranilic acid-hydantoin (1/2). PMID:30574363
Chemo- and regioselective [3 + 2]-cyclo-additions of thio-carbonyl ylides: crystal structures of trans-8-benzoyl-1,1,3,3-tetra-methyl-7-tri-fluoro-methyl-5-thia-spiro-[3.4]octan-2-one and trans-3-benzoyl-2,2-diphenyl-4-(tri-fluoro-meth-yl)tetra-hydro-thio-phene. PMID:30574360
Crystal structure and Hirshfeld surface analysis of (succinato-κO)[N,N,N',N'-tetra-kis-(2-hy-droxy-eth-yl)ethyl-enedi-amine-κ5 O,N,N',O',O'']nickel(II) tetra-hydrate. PMID:30574359
Crystal structure of di-aqua-tris-(benzohydrazide-κ2 N,O)(isophthalato-κO)samarium(III) nitrate. PMID:30574357
A Charge-Transfer Salt Based on Ferrocene/Ferrocenium Pairs and Keggin-Type Polyoxometalates. PMID:30513645
Crystal structure of bis-(diiso-propyl-ammonium) molybdate. PMID:30443406
Crystal structure at 100 K of bis-[1,2-bis-(di-phenyl-phosphan-yl)ethane]-nickel(II) bis-(tri-fluoro-methane-sulfonate): a possible negative thermal expansion mol-ecular material. PMID:30443405
Crystal structure of 1-butyl-3-{2-[(indan-5-yl)amino]-2-oxoeth-yl}-1H-imidazol-3-ium chloride. PMID:30443402
Investigation of nitro-nitrito photoisomerization: crystal structures of trans-bis-(acetyl-acetonato-O,O')(pyridine/4-methyl-pyridine/3-hy-droxy-pridine)nitro-cobalt(III). PMID:30443397
The first spontaneous resolution of a sulfoxide: Dianin's compound analogue, (R)-4-(4-hy-droxy-phen-yl)-2,2,4-tri-methyl-thia-chroman-1-oxide. PMID:30443396
Synthesis, crystallographic analysis and Hirshfeld surface analysis of 4-bromo-2-{[2-(5-bromo-2-nitro-phen-yl)hydrazin-1-yl-idene]meth-yl}-5-fluoro-phenol. PMID:30443395
The methanol sesquisolvate of sodium naproxen. PMID:30443394
Crystal structure of (diethyl ether-κO)[5,10,15,20-tetra-kis-(2-iso-thio-cyanato-phen-yl)porphyrinato-κ4 N]zinc diethyl ether solvate. PMID:30443391
Crystal structure and Hirshfeld surface analysis of dimethyl (3aS,6R,6aS,7S)-2-(2,2,2-tri-fluoro-acet-yl)-2,3-di-hydro-1H,6H,7H-3a,6:7,9a-di-epoxy-benzo[de]iso-quinoline-3a1,6a-di-carboxyl-ate. PMID:30443389
Crystal structure of the thalidomide analog (3aR*,7aS*)-2-(2,6-dioxopiperidin-3-yl)hexa-hydro-1H-iso-indole-1,3(2H)-dione. PMID:30443388
Crystal structure and optical spectroscopic analyses of (E)-3-(1H-indol-2-yl)-1-(4-nitro-phen-yl)prop-2-en-1-one hemihydrate. PMID:30443387
Structure of 2-chloro-N-(p-tol-yl)propanamide. PMID:30443386
Crystal structure and Hirshfeld analysis of 2-[bis-(1-methyl-1H-indol-3-yl)meth-yl]benzoic acid. PMID:30443385
Crystal structure and metabolic activity of 4-(thien-2-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carb-oxy-lic acid eth-oxy-carbonyl-phenyl-methyl-ester. PMID:30443384
Crystal structure of N-isopropyl-N-(phen-yl)phenyl-glyoxyl-amide. PMID:30443383
Crystal structure and Hirshfeld surface analysis of (Z)-4-chloro-N'-(4-oxo-thia-zol-idin-2-yl-idene)benzene-sulfono-hydrazide monohydrate. PMID:30443382
Crystal structure of bis-[(S)-2-(2-hy-droxy-benzyl-amino)-4-methyl-penta-noato-κ2 N,O 1](1,10-phenanthroline-κ2 N,N')cadmium dihydrate. PMID:30443381
Crystal structures and Hirshfeld surfaces of four meth-oxy-benzaldehyde oxime derivatives, 2-MeO-XC6H3C=NOH (X = H and 2-, 3- and 4-MeO): different conformations and hydrogen-bonding patterns. PMID:30443379
Crystal structure of 13-(E)-(2-amino-benzyl-idene)parthenolide. PMID:30443377
Crystal structure of (E)-2,6-dimeth-oxy-4-{[(4-meth-oxy-phen-yl)imino]-meth-yl}phenol. PMID:30443376
Crystal structure and Hirshfeld surface analysis of tetra-aqua-bis-(isonicotinamide-κN 1)nickel(II) fumarate. PMID:30443375
Crystal structure of di-chlorido-bis-{μ-2-meth-oxy-6-[(methyl-imino)-meth-yl]phenolato}{2-meth-oxy-6-[(methyl-imino)-meth-yl]phenolato}cadmium(II)cobalt(III) monohydrate. PMID:30443374
Conformational aspects of polymorphs and phases of 2-propyl-1H-benzimidazole. PMID:30443355
Halogen and Hydrogen Bonding Interplay in the Crystal Packing of Halometallocenes. PMID:30428578
Matrix-induced Linear Stark Effect of Single Dibenzoterrylene Molecules in 2,3-Dibromonaphthalene Crystal. PMID:30427119
Refining the macromolecular model - achieving the best agreement with the data from X-ray diffraction experiment. PMID:30416256
Syntheses of PDE3A inhibitor ORG9935 and determination of the absolute stereochemistries of its enantiomers by X-ray crystallography. PMID:30416214
Nucleobase carbonyl groups are poor Mg2+ inner-sphere binders but excellent monovalent ion binders-a critical PDB survey. PMID:30409785
A benchmark driven guide to binding site comparison: An exhaustive evaluation using tailor-made data sets (ProSPECCTs). PMID:30408032
Prediction and experimental validation of solid solutions and isopolymorphs of cytosine/5-flucytosine. PMID:30405321
Single-Electron Redox Chemistry on the [Cp*Rh] Platform Enabled by a Nitrated Bipyridyl Ligand. PMID:30400193
The solid-state conformation of the topical antifungal agent O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate. PMID:30398206
Iron(II) and copper(II) paratungstates B: a single-crystal X-ray diffraction study. PMID:30398176
High-throughput quantum-mechanics/molecular-mechanics (ONIOM) macromolecular crystallographic refinement with PHENIX/DivCon: the impact of mixed Hamiltonian methods on ligand and protein structure. PMID:30387765
Chemical shifts in molecular solids by machine learning. PMID:30374021
Structures, Spectroscopic Properties, and Dioxygen Reactivity of 5- and 6-Coordinate Nonheme Iron(II) Complexes: A Combined Enzyme/Model Study of Thiol Dioxygenases. PMID:30346746
Experimental and Computational Hydrate Screening: Cytosine, 5-Flucytosine and Their Solid Solution. PMID:30344452
Understanding the Role of Water in 1,10-Phenanthroline Monohydrate. PMID:30344448
Decavanadate Salts of Cytosine and Metformin: A Combined Experimental-Theoretical Study of Potential Metallodrugs Against Diabetes and Cancer. PMID:30333969
Experimentally Validated Pharmacoinformatics Approach to Predict hERG Inhibition Potential of New Chemical Entities. PMID:30333745
Control and prediction of the organic solid state: a challenge to theory and experiment†. PMID:30333710
Strong Tetrel Bonds: Theoretical Aspects and Experimental Evidence. PMID:30326582
Rapid Structure Determination of Microcrystalline Molecular Compounds Using Electron Diffraction. PMID:30325568
The Positional Isomeric Effect on the Structural Diversity of Cd(II) Coordination Polymers, Using Flexible Positional Isomeric Ligands Containing Pyridyl, Triazole, and Carboxylate Fragments. PMID:30322181
Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations? PMID:30320271
Investigation of solid-state photochemical nitro-nitrito linkage isomerization: crystal structures of trans-bis-(ethyl-enedi-amine)(iso-thio-cyanato)-nitritocobalt(III) salts: thio-cyanate, chloride monohydrate, and perchlorate-thio-cyanate-(0.75/0.25). PMID:30319816
Pyridine-3-carboxamide-telluric acid (1/1). PMID:30319815
Crystal structure and Hirshfeld surface analysis of (E)-N-[(2-eth-oxy-naphthalen-1-yl)methyl-idene]-5,6,7,8-tetra-hydro-naphthalen-1-amine. PMID:30319813
Crystal structure, Hirshfeld surface analysis and HOMO-LUMO analysis of (E)-4-bromo-N'-(4-meth-oxy-benzyl-idene)benzohydrazide. PMID:30319810
Crystal structures, DFT studies and UV-visible absorption spectra of two anthracenyl chalcone derivatives. PMID:30319808
Crystal structures of the solvent-free and ethanol disolvate forms of 4,4'-(diazenediyl)bis(2,3,5,6-tetrafluorobenzoic acid) exemplifying self-stabilized azo-benzene cis-configurations. PMID:30319807
Different classical hydrogen-bonding patterns in three salicylaldoxime derivatives, 2-HO-4-XC6H3C=NOH (X = Me, OH and MeO). PMID:30319806
Crystal structure and Hirshfeld surface analysis of 1,2-bis-(2',6'-diisoprop-oxy-[2,3'-bipyridin]-6-yl)benzene. PMID:30319805
The crystal structure of bis-{3,5-di-fluoro-2-[4-(2,4,6-tri-methyl-phen-yl)pyridin-2-yl]phen-yl}(picolinato)iridium(III) and its 4-tert-butyl-pyridin-2-yl analogue. PMID:30319803
Crystal structure and synthesis of 3-(1H-pyrrol-2-yl)-1-(thio-phen-2-yl)propanone. PMID:30319802
Crystal structure of (E)-2-[3-(tert-but-yl)-2-hy-droxy-benzyl-idene]-N-cyclo-hexyl-hydrazine-1-carbo-thio-amide. PMID:30319801
Crystal structure and Hirshfeld surface analysis of (E)-1-(3,5-di-chloro-2-hy-droxy-phen-yl)-3-(5-methyl-furan-2-yl)prop-2-en-1-one. PMID:30319799
Crystal Structure of (E)-2-(3,3,3-tri-fluoro-prop-1-en-1-yl)aniline. PMID:30319798
Crystal structure determination of rac-11'-(1-acetyl-1H-indazol-3-yl)-11',11a'-di-hydro-10'H,17'H-spiro-[indene-2,18'-[5a,16b]methano-tri-indeno[1,2-b:1',2'-d:2'',1''-g]oxocine]-1,3,10',12',17'(10a'H)-penta-one aceto-nitrile 1.5-solvate. PMID:30319797
[Bis(2,6-diiso-propyl-phen-yl) phosphato-κO]pentakis-(methanol-κO)manganese bis-(2,6-diiso-propyl-phen-yl) phosphate methanol tris-olvate. PMID:30319795
Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones. PMID:30319794
Crystal structure of 3,6-dihy-droxy-4,5-di-methyl-benzene-1,2-dicarbaldehyde. PMID:30319793
Crystal structure of (E)-3-[(2,6-di-methyl-phen-yl)diazen-yl]-7-methyl-1H-indazole. PMID:30319792
Template or ligand? Different structural behaviours of aromatic amines in combination with zinco-phosphite networks. PMID:30319790
Structures of substituted pyridine N-oxide with manganese(II) acetate. PMID:30319789
Crystal structure of (η4-cyclo-octa-diene)(3,3'-dimesityl-1,1'-methyl-enediimidazoline-2,2'-diyl-idene)nickel(0) tetra-hydro-furan monosolvate. PMID:30319787
Crystal structure and Hirshfeld surface analysis of diethyl 2-[4-(4-fluoro-phen-yl)-2-methyl-4-oxobutan-2-yl]malonate. PMID:30319785
The Rich Solid-State Phase Behavior of dl-Aminoheptanoic Acid: Five Polymorphic Forms and Their Phase Transitions. PMID:30258304
Structural, Luminescent and Thermal Properties of Heteronuclear PdII⁻LnIII⁻PdII Complexes of Hexadentate N₂O₄ Schiff Base Ligand. PMID:30241422
Regiospecific formation of the nitromethyl-substituted 3-phenyl-4,5-dihydroisoxazole via [3 + 2] cycloaddition. PMID:30237620
Crystal structure of bis-(pivaloyl-hydroxamato-κ2O,O')copper(II). PMID:30225137
Crystal structure of (S)-1-O-tert-butyl-diphenyl-silylglycerol: eight chiral mol-ecules in a triclinic cell. PMID:30225135
Crystal structure of the [(1,3-dimesityl-1H-imidazol-3-ium-2-yl)methano-lato]copper(II) chloride dimer: insertion of formaldehyde into a copper-carbene bond. PMID:30225134
Inversion dimers dominate the crystal packing in the structure of trimethyl citrate (trimethyl 2-hy-droxy-propane-1,2,3-tri-carboxyl-ate). PMID:30225132
A resonance-assisted intra-molecular hydrogen bond in compounds containing 2-hy-droxy-3,5-di-nitro-benzoic acid and its various deprotonated forms: redetermination of several related structures. PMID:30225130
Structural characterization and DFT study of bis-{(S)-2-[(2-hy-droxy-benz-yl)amino]-3-(4-hy-droxy-phen-yl)propano-ato-κ2N,O}(1,10-phenanthroline-κ2N,N')cadmium(II) tetra-hydrate. PMID:30225129
Crystal structure of 3-(tri-phenyl-phosphoranyl-idene)-2,5-di-hydro-furan-2,5-dione tetra-hydro-furan monosolvate. PMID:30225128
Crystal structures of chiral 2-[bis-(2-chloro-eth-yl)amino]-1,3,2-oxaza-phospho-lidin-2-one derivatives for the absolute configuration at phospho-rus. PMID:30225127
Crystal structures of the hexa-fluorido-phosphate salts of the isomeric 2-, 3- and 4-cyano-1-methyl-pyridinium cations and determination of solid-state inter-action energies. PMID:30225126
Crystal structure of 2-hy-droxy-3-(prop-2-yn-1-yl)naphthalene-1,4-dione. PMID:30225125
Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of tetra-aqua-trinitrato-neodymium(III) with 3-amino-1,2,4-triazine. PMID:30225123
Crystal structure and theoretical studies of two π-conjugated fused-ring chalcones: (E)-1-(anthra-cen-9-yl)-3-(9-ethyl-9H-carbazol-3-yl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-[4-(9H-carbazol-9-yl)phen-yl]prop-2-en-1-one. PMID:30225122
Mol-ecular and crystal structure of methyl 4-methyl-2,2-dioxo-1H-2λ6,1-benzo-thia-zine-3-carboxyl-ate. PMID:30225121
Bis(3-carbamoylpyridin-1-ium) phosphite mono-hydrate. PMID:30225120
Crystal structure and Hirshfeld surface analysis of (E)-5-phenyl-3-[(pyridin-4-yl-methyl-idene)amino]-thia-zolidin-2-iminium bromide monohydrate. PMID:30225119
Crystal structure of 2,3'-bi-pyridine-2',6'-dicarbo-nitrile. PMID:30225115
Isomorphous diethyl 1-(4-chloro-benz-yl)-4-(4-chloro-phen-yl)-2,2-dioxo-3,4,6,7,8,8a-hexa-hydro-1H-pyrrolo-[2,1-c][1,4]thia-zine-1,3-di-carboxyl-ate and its 1-(4-methyl-benz-yl)-4-(4-methyl-phen-yl)-substituted analogue obeying the chloro-methyl exchange rule. PMID:30225114
N-(6-Meth-oxy-pyridin-2-yl)-1-(pyridin-2-ylmeth-yl)-1H-pyrazole-3-carboxamide: crystal structure and Hirshfeld surface analysis. PMID:30225111
Crystal structure and redox potentials of the tppz-bridged {RuCl(bpy)}+ dimer. PMID:30225110
Crystal structure and Hirshfeld surface analysis of methyl 4-[(E)-2-(5-bromo-2-meth-oxy-benzyl-idene)hydrazin-yl]-3-nitro-benzoate. PMID:30225108
Crystal structure of [μ-1κ2C1,C4:2(1,2,3,4-η)-1,2,3,4-tetra-phenyl-buta-1,3-diene-1,4-di-yl]bis-(tri-carbonyl-osmium)(Os-Os). PMID:30225107
Crystal structure of fac-bis-[bis-(pyridin-2-yl)methan-amine]-iron(II) 1,1,3,3-tetra-cyano-2-(di-cyano-methyl-idene)propane-1,3-diide, [Fe(dipa)2](tcpd). PMID:30225105
A new structural model for NiFe hydrogenases: an unsaturated analogue of a classic hydrogenase model leads to more enzyme-like Ni-Fe distance and inter-planar fold. PMID:30225104
The structure of 9-(3-bromo-6-chloro-2-hy-droxy-phen-yl)-10-(2-hy-droxy-ethyl)-3,6-diphenyl-3,4,5,6,7,9-hexa-hydro-2H-acridine-1,8-dione. PMID:30225103
Crystal structure of tebipenem pivoxil. PMID:30225102
Hirshfeld surface analysis and crystal structure of 7-meth-oxy-5-methyl-2-phenyl-11,12-di-hydro-5,11-methano-1,2,4-triazolo[1,5-c][1,3,5]benzoxadiazo-cine. PMID:30225101
Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br⋯π interaction in an ebselen derivative via experimental and theoretical electron-density analysis. PMID:30224967
Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds. PMID:30224966
Chiral bisoxazoline ligands designed to stabilize bimetallic complexes. PMID:30202454
pywindow: Automated Structural Analysis of Molecular Pores. PMID:30199639
Hypercoordinated Oligosilanes Based on Aminotrisphenols. PMID:30198007
The Chirality Chain in Valine: How the Configuration at the Cα Position through the O cis C'CαN Torsional System Leads to Distortion of the Planar Group CαC'(O cis )O trans to a Flat Tetrahedron. PMID:30186736
Predicting electronic structure properties of transition metal complexes with neural networks. PMID:30155224
Crystal structure of tetra-kis-(1,1,1,5,5,5-hexa-fluoro-acetyl-acetonato)hafnium(IV). PMID:30116589
Crystal structure analysis of [5-(4-meth-oxy-phen-yl)-2-methyl-2H-1,2,3-triazol-4-yl](thio-phen-2-yl)methanone. PMID:30116588
Crystal structures of Z-Gly-Aib-O-·0.5Ca2+·H2O and Z-Gly-Aib-OH. PMID:30116587
Crystal structure and Hirshfeld surface analysis of (E)-3-[(2,3-di-chloro-benzyl-idene)amino]-5-phenyl-thia-zolidin-2-iminium bromide. PMID:30116586
Crystal structure and Hirshfeld surface analysis of 2,4-di-amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl-benzene-sulfonate. PMID:30116584
{N1-[2-(Butyl-selan-yl)benz-yl]-N2,N2-di-methyl-ethane-1,2-di-amine}-dichlorido-mercury(II). PMID:30116582
Crystal structures of 2-bromo-1,1,1,3,3,3-hexa-methyl-2-(tri-methyl-sil-yl)tris-ilane and 2-bromo-1,1,1,3,3,3-hexa-isopropyl-2-(triiso-propyl-sil-yl)tri-silane. PMID:30116580
Crystal structure and Hirshfeld surface analysis of (E)-3-(2-chloro-4-fluoro-phen-yl)-1-(2,5-di-chloro-thio-phen-3-yl)prop-2-en-1-one. PMID:30116578
Structural analysis of 2-iodo-benzamide and 2-iodo-N-phenyl-benzamide. PMID:30116577
Crystal structure of N-allyl-4-methyl-benzene-sulfonamide. PMID:30116576
The crystal structure of bis-[(E)-4-bromo-2-({[2-(pyridin-2-yl)eth-yl]imino}-meth-yl)phenol]nickel(II) bis-[(E)-4-bromo-2-({[2-(pyridin-2-yl)eth-yl]imino}-meth-yl)phenolato]nickel(II) bis(perchlorate) methanol monosolvate, a structure containing strong inter-species hydrogen bonds. PMID:30116575
Crystal structures of 2-amino-pyridine citric acid salts: C5H7N2+·C6H7O7- and 3C5H7N2+·C6H5O73. PMID:30116573
Crystal structures of dimethyl 5-iodo-iso-phthal-ate and dimethyl 5-ethynyl-iso-phthal-ate. PMID:30116569
Mol-ecular structure, DFT studies and UV-Vis absorption of two new linear fused ring chalcones: (E)-1-(anthracen-9-yl)-3-(2-meth-oxy-phen-yl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-(3-fluoro-4-meth-oxy-phen-yl)prop-2-en-1-one. PMID:30116568
Crystal structure of limonoid TS3, isolated from Trichilia rubescens. PMID:30116567
Crystal structure and Hirshfeld surface analysis of ethyl (E)-4-[(4-hy-droxy-3-meth-oxy-5-nitro-benzyl-idene)amino]-benzoate. PMID:30116566
Crystal structure of a seven-coordinate manganese(II) complex with tris-(pyridin-2-ylmeth-yl)amine (TMPA). PMID:30116565
The crystal structure of (E)-2-ethyl-N-(4-nitro-benzyl-idene)aniline: three-dimensional supra-molecular assembly mediated by C-H⋯O hydrogen bonds and nitro⋯π(arene) inter-actions. PMID:30116564
Redetermination of the solvent-free crystal structure of l-proline. PMID:30116563
(2R,3R)-1,4-Dioxa-spiro-[4.4]nonane-2,3-di-carb-oxy-lic and (2R,3R)-1,4-dioxa-spiro-[4.5]decane-2,3-di-carb-oxy-lic acids. PMID:30116561
Crystal structure of aqua-(2-{[2-({2-[bis-(carboxyl-ato-κO-meth-yl)amino-κN]eth-yl}(carboxyl-ato-κO-meth-yl)amino-κN)eth-yl](carb-oxy-meth-yl)aza-niumyl}acetato)-gallium(III) trihydrate. PMID:30116560
Two N,N'-bis-(pyridin-4-yl)pyridine-2,6-dicarboxamide coordination compounds. PMID:30116559
A strongly fluorescent NiII complex with 2-(2-hy-droxy-eth-yl)pyridine ligands: synthesis, characterization and theoretical analysis and comparison with a related polymeric CuII complex. PMID:30116558
Crystal structure of 3,14-dimethyl-2,6,13,17-tetra-azoniatri-cyclo-[16.4.0.07,12]docosane tetra-chloride tetra-hydrate from synchrotron X-ray data. PMID:30116557
Tetrel Bonding Interactions in Perchlorinated Cyclopenta- and Cyclohexatetrelanes: A Combined DFT and CSD Study. PMID:30029469
Hydration of the Carboxylate Group in Anti-Inflammatory Drugs: ATR-IR and Computational Studies of Aqueous Solution of Sodium Diclofenac. PMID:30023777
Heterometallic ZnII⁻LnIII⁻ZnII Schiff Base Complexes with Linear or Bent Conformation-Synthesis, Crystal Structures, Luminescent and Magnetic Characterization. PMID:30021976
Selenazolyl-hydrazones as Novel Selective MAO Inhibitors With Antiproliferative and Antioxidant Activities: Experimental and In-silico Studies. PMID:30018949
Synthesis, crystal structure and Hirshfeld surface analysis of tetra-aqua-bis-(isonicotinamide-κN1)cobalt(II) succinate. PMID:30002909
Crystal structure of the tetra-meth-yl(pheneth-yl)cyclo-penta-dienylmolybdenumtricarbonyl dimer. PMID:30002907
Crystal structure of 2-[2-(pyridin-3-yl)diazen-1-yl]aniline. PMID:30002906
Crystal structure and Hirshfeld surface analysis of N-[(2-hy-droxy-naphthalen-1-yl)(3-methyl-phen-yl)meth-yl]acetamide. PMID:30002903
Crystal structure of cis-[1,2-bis-(di-phenyl-phosphan-yl)ethene-κ2P,P']di-chlorido-platinum(II) chloro-form disolvate: a new polymorph. PMID:30002902
Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phen-oxy]phthalo-nitrile monohydrate. PMID:30002901
Structure of copper(II) complexes grown from ionic liquids - 1-ethyl-3-methyl-imidazolium acetate or chloride. PMID:30002899
Crystal structure of homodinuclear platinum complex containing a metal-metal bond bridged by hydride and phosphide ligands. PMID:30002898
Crystal structure of (E)-2-(tert-butyl-amino)-4-(tert-butyl-imino)-naphthalen-1(4H)-one. PMID:30002897
Crystal structure of (2,2'-bi-pyridine-κ2N,N')-trans-bis-(tert-butyl-dimethyl-sil-yloxy)-cis-dioxidomolybdenum(VI). PMID:30002896
Crystal structures of (aceto-nitrile-κN)tris-(pyridine-4-thio-amide-κN)bis-(thio-cyanate-κN)cobalt(II) aceto-nitrile disolvate and tetra-kis-(pyridine-4-thio-amide-κN)bis-(thio-cyanate-κN)nickel(II) methanol penta-solvate. PMID:30002895
Crystal structure and theoretical study of (2E)-1-[4-hy-droxy-3-(morpholin-4-ylmeth-yl)phen-yl]-3-(thio-phen-2-yl)prop-2-en-1-one. PMID:30002894
Crystal structure and Hirshfeld surface analysis of 2,4-di-amino-6-methyl-1,3,5-triazin-1-ium tri-chloro-acetate monohydrate. PMID:30002891
Crystal structure and Hirshfeld surface analysis and energy frameworks of 1-(2,4-di-methyl-phen-yl)-4-(4-meth-oxy-phen-yl)naphthalene. PMID:30002890
Crystal structure and Hirshfeld surface analysis of 3-octyl-4-oxo-2,6-bis-(3,4,5-tri-meth-oxy-phen-yl)piperidinium chloride. PMID:30002888
Crystal structure and Hirshfeld surface analysis of (Z)-4-(4-hy-droxy-benzyl-idene)-3-methyl-isoxazol-5(4H)-one. PMID:30002887
Crystal structures of sodium-, lithium-, and ammonium 4,5-di-hydroxy-benzene-1,3-di-sulfonate (tiron) hydrates. PMID:30002886
Crystal structure of diethyl {2,2,2-tri-chloro-1-[2-(1,3-dioxo-2,3-di-hydro-1H-isoindol-2-yl)-4-methyl-pentanamido]-eth-yl}phospho-nate. PMID:30002885
Crystal structure of (E)-N'-[1-(4-amino-phen-yl)ethyl-idene]-2-hy-droxy-5-iodo-benzohydrazide methanol monosolvate. PMID:30002884
Spontaneous enanti-omorphism in poly-phased alkaline salts of tris-(oxalato)ferrate(III): crystal structure of cubic NaRb5[Fe(C2O4)3]2. PMID:30002883
Racemic mefloquinium chloro-difluoro-acetate: crystal structure and Hirshfeld surface analysis. PMID:30002881
Two tris-(3,5-disubstituted phen-yl)phosphines and their isostructural PV oxides. PMID:30002880
A new crystal form and anti-microbial activity of (E)-1-[3-(2-hy-droxy-benzyl-idene-amino)-phen-yl]ethanone. PMID:30002879
Crystal structure determination, Hirshfeld surface analysis and energy frameworks of 6-phenyl-sulfonyl-6H-thieno[3,2-c]carbazole. PMID:30002878
Crystal structure, electrochemical and spectroscopic investigation of mer-tris-[2-(1H-imidazol-2-yl-κN3)pyrimidine-κN1]ruthenium(II) bis-(hexa-fluorido-phosphate) trihydrate. PMID:30002877
Structural flexibility of halogen bonds showed in a single-crystal-to-single-crystal [2+2] photodimerization. PMID:30002849
Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions. PMID:30002846
Conformational ensemble comparison for small molecules in drug discovery. PMID:29987709
Identification of Antifungal Targets Based on Computer Modeling. PMID:29973534
Crystal structure of 2-{5-[2-(2-hy-droxy-phen-yl)diazen-1-yl]-1-methyl-pyrrol-2-yl}phenol methanol monosolvate. PMID:29951248
Crystal structure of 1-[3,5-bis-(tri-fluoro-meth-yl)phen-yl]-2-bromo-ethan-1-one. PMID:29951247
Synthesis, spectroscopic and Hirshfeld surface analysis and fluorescence studies of (2E,2'E)-3,3'-(1,4-phenyl-ene)bis-[1-(4-hy-droxy-phen-yl)prop-2-en-1-one] N,N-di-methyl-formamide disolvate. PMID:29951241
Crystal structures of binary compounds of meldonium 3-(1,1,1-tri-methyl-hydrazin-1-ium-2-yl)prop-ano-ate with sodium bromide and sodium iodide. PMID:29951240
Crystal structure of (-)-(R,E)-3-(1,3-benzodioxol-5-yl)-5-[(4S,5R)-5-hy-droxy-methyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-di-methyl-pent-4-enamide. PMID:29951239
A rare positively charged nicotinic acid di-sulfide: 2,2'-di-thio-dinicotinic acid hydro-chloride monohydrate. PMID:29951238
Synthesis and crystal structure of methyl 3-(3-hy-droxy-3-phenyl-prop-2-eno-yl)benzoate. PMID:29951237
Crystal structure and Hirshfield surface analysis of 4-phenyl-3-(thio-phen-3-ylmeth-yl)-1H-1,2,4-triazole-5(4H)-thione. PMID:29951236
Crystal structure of a heterometallic coordination polymer: catena-poly[[[tetra-aqua-cobalt(II)]-μ-pyridine-2,6-di-carboxyl-ato-calcium(II)-μ-pyridine-2,6-di-carboxyl-ato] dihydrate]. PMID:29951235
Crystal structures of two new six-coordinate iron(III) complexes with 1,2-bis(diphenyl-phosphane) ligands. PMID:29951234
Crystal structure of 3-hy-droxy-2-(4-hy-droxy-3-meth-oxy-phenyl-methyl)-5,5-di-methyl-cyclo-hex-2-enone. PMID:29951232
Undeca-carbon-yl[(4-methyl-sulfanylphen-yl)di-phenyl-phosphane]triruthenium(0): crystal structure and Hirshfeld surface analysis. PMID:29951231
Mol-ecular structure, DFT studies and Hirshfeld analysis of anthracenyl chalcone derivatives. PMID:29951229
79/81Br nuclear quadrupole resonance spectroscopic characterization of halogen bonds in supramolecular assemblies. PMID:29899948
Applying machine learning techniques to predict the properties of energetic materials. PMID:29899464
Isolable iodosylarene and iodoxyarene adducts of Co and their O-atom transfer and C-H activation reactivity. PMID:29896391
Chemical curation to improve data accuracy: recent development of the 3DMET database. PMID:29892514
Amino Acid Chiral Selection Via Weak Interactions in Stellar Environments: Implications for the Origin of Life. PMID:29891867
On how the binding cavity of AsqJ dioxygenase controls the desaturation reaction regioselectivity: a QM/MM study. PMID:29876666
Crystal structure of 2-oxo-2H-chromen-7-yl 4-fluoro-benzoate. PMID:29850108
Crystal structure of di-fluorido-{2-[(4-hy-droxy-phen-yl)diazen-yl]-3,5-di-methyl-pyrrolido}boron. PMID:29850104
(E)-2-{[(2-Amino-phen-yl)imino]-meth-yl}-5-(benz-yl-oxy)phenol and (Z)-3-benz-yl-oxy-6-{[(5-chloro-2-hy-droxy-phen-yl)amino]-methyl-idene}cyclo-hexa-2,4-dien-1-one. PMID:29850103
Crystal structures of a manganese(I) and a rhenium(I) complex of a bi-pyridine ligand with a non-coordinating benzoic acid moiety. PMID:29850102
Crystal structure of octane-1,8-diaminium 4,4'-(diazene-1,2-di-yl)dibenzoate monohydrate. PMID:29850100
Crystal structures and Hirshfeld surface analyses of 2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]-N-(pyridin-2-yl)acetamide and 2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]-N-(pyrazin-2-yl)acetamide. PMID:29850099
Crystal structure and Hirshfeld surface analysis of 2-oxo-13-epi-manoyl oxide isolated from Sideritis perfoliata. PMID:29850098
Crystal structure of 5-[2-(2,4,6-tri-bromo-phen-yl)diazen-yl]tropolone. PMID:29850097
Crystal structure of strontium and barium acesulafame (6-methyl-4-oxo-4H-1,2,3-oxa-thia-zin-3-ide 2,2-dioxide). PMID:29850095
Crystal structure of tetra-kis-[μ-2-(meth-oxy-carbon-yl)benzoato-κ2O1:O1']bis-[(N,N-di-methyl-formamide-κO)copper(II)](Cu-Cu) di-methyl-formamide disolvate. PMID:29850093
Crystal structure, Hirshfeld surface analysis and anti-oxidant capacity of 2,2'-{(1E,1'E)-[1,2-phenyl-enebis(aza-nylyl-idene)]bis-(methanylyl-idene)}bis-(5-benz-yloxy)phenol. PMID:29850091
Lamotrigine ethanol monosolvate. PMID:29850090
Expected and unexpected products of reactions of 2-hydrazinylbenzo-thia-zole with 3-nitro-benzene-sulfonyl chloride in different solvents. PMID:29850089
Crystal structure and Hirshfeld surface analysis of 4'-(2-chloro-phen-yl)-1'-methyl-3''-phenyl-7'',8''-di-hydro-5''H-di-spiro-[indoline-3,2'-pyrrolidine-3',6''-iso-quinoline]-2,5''-dione. PMID:29850086
Crystal structure, hydrogen bonding and Hirshfeld surface analysis of 2-amino-4-meth-oxy-6-methyl-pyrimidinium 4-chloro-benzoate. PMID:29850085
The effect of the fused-ring substituent on anthracene chalcones: crystal structural and DFT studies of 1-(anthracen-9-yl)-3-(naphthalen-2-yl)prop-2-en-1-one and 1-(anthracen-9-yl)-3-(pyren-1-yl)prop-2-en-1-one. PMID:29850084
Crystal structures and Hirshfeld surface analyses of (N-hexyl-N-methyl-dithio-carbamato-κ2S,S')triphenyl-tin(IV) and [N-methyl-N-(2-phenyl-ethyl)-dithio-carbamato-κ2S,S']tri-phenyl-tin(IV). PMID:29850080
Crystal structure of (E)-1,2-diferrocenyl-1,2-bis(furan-2-yl)ethene. PMID:29850079
Structural characterization and Hirshfeld surface analysis of a CoII complex with imidazo[1,2-a]pyridine. PMID:29850075
An exploration of O-H⋯O and C-H⋯π inter-actions in a long-chain-ester-substituted phenyl-phenol: methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate. PMID:29850074
Hydrogen bonds and π-π inter-actions in two new crystalline phases of methyl-ene blue. PMID:29850073
Crystal structure of a supra-molecular lithium complex of p-tert-butyl-calix[4]arene. PMID:29850071
Crystal structure and quantum-chemical calculations of a tri-methyl-aluminium-THF adduct. PMID:29850068
3-Methyl-1-{(E)-[1-(4-methyl-pyridin-2-yl)ethyl-idene]amino}-thio-urea: crystal structure and Hirshfeld surface analysis. PMID:29850066
Crystal structure of a new mixed-metal coordin-ation polymer consisting of NiII piperidine-di-thio-carbamate and penta-nuclear CuI-I cluster units. PMID:29850061
Crystal structure of N,N'-bis-(2,4-di-fluoro-benzo-yloxy)benzene-1,2:4,5-tetra-carboximide. PMID:29850059
[4-tert-Butyl-2,6-bis-(di-phenyl-meth-yl)phenolato-κO]dieth-yl(tetra-hydro-furan-κO)aluminium. PMID:29850058
Crystal structures of eight- and ten-membered cyclic bis-anisyl-phosphono-thioyl disulfanes and comparison with their P-ferrocenyl analogues. PMID:29850056
Synthesis, X-ray diffraction and Hirshfeld surface analysis of two new hybrid dihydrate compounds: (C6H22N4)[SnCl6]Cl2·2H2O and (C8H24N4)[SnCl6]Cl2·2H2O. PMID:29850055
Crystal structure of a new mol-ecular salt: 4-amino-benzenaminium 5-carb-oxy-penta-noate. PMID:29850054
Crystal structures of 5,5'-bis(-hydroxy-methyl)-3,3'-biisoxazole and 4,4',5,5'-tetrakis-(hydroxy-methyl)-3,3'-biisoxazole. PMID:29850053
Crystal structure of 3-[(2-acetamido-phen-yl)imino]-butan-2-one. PMID:29850052
Crystal structure and Hirshfeld analysis of 2-(5-bromo-thio-phen-2-yl)aceto-nitrile. PMID:29850051
Crystal structure of bis-(piperazin-1-ium-κN4)bis-(thio-sulfato-κS)zinc(II) dihydrate. PMID:29850048
Crystal structure and DFT study of the zwitterionic form of 3-{(E)-1-[(4-ethoxyphenyl)iminiumyl]ethyl}-6-methyl-2-oxo-2H-pyran-4-olate. PMID:29850047
Monoclinic polymorph of chlorido-(dimethyl sulfoxide-κO)tri-phenyl-tin(IV). PMID:29850045
Crystal structure of catena-poly[[[di-chlorido-copper(II)]-{μ-tert-butyl N-methyl-N-[4-(6-{[4-(pyridin-2-yl-κN)-1H-1,2,3-triazol-1-yl-κN3]meth-yl}-1,3-benzo-thia-zol-2-yl)phen-yl]carbamato}] aceto-nitrile monosolvate]. PMID:29850044
A new cadmium coordination polymer based on 4-amino-4H-1,2,4-triazole. PMID:29850042
Crystal structures of tetra-kis-(pyridine-4-thio-amide-κN)bis-(thio-cyanato-κN)cobalt(II) monohydrate and bis-(pyridine-4-thio-amide-κN)bis-(thio-cyanato-κN)zinc(II). PMID:29850041
The crystal structure of a new ferrocenyl P,N ligand: 1-[(2,2-di-methyl-hydrazin-1-yl-idene)meth-yl]-1'-(di-phenyl-phospho-rothio-yl)ferrocene. PMID:29850039
Crystal structure of the acyclic form of 1-de-oxy-1-[(4-methoxyphenyl)(methyl)amino]-d-fructose. PMID:29850038
Crystal structure of ethyl 2-methyl-5,10-dioxo-4-phenyl-5,10-di-hydro-4H-11-thia-1,4a-di-aza-benzo[b]fluorene-3-carb-oxy-late. PMID:29850037
Crystal structure and Hirshfeld surface analysis of (E)-2-(5-bromo-2-hy-droxy-benzyl-idene)hydrazine-carbo-thio-amide di-methyl sulfoxide monosolvate. PMID:29850036
Binary and ternary charge-transfer complexes using 1,3,5-tri-nitro-benzene. PMID:29850035
Further investigation on the nitration of BODIPY with cupric nitrate: crystal structures of 4,4-di-fluoro-1,3,5,7,8-penta-methyl-2-nitro-4-bora-3a,4a-di-aza-s-indacene, 4,4-di-fluoro-3-nitro-8-phenyl-4-bora-3a,4a-di-aza-s-indacene, and 3-chloro-6-ethyl-5,7,8-trimethyl-2-nitro-4,4-diphenyl-4-bora-3a,4a-di-aza-s-indacene. PMID:29850033
Crystal structures of 2,4,6-tri-iodo-benzo-nitrile and 2,4,6-tri-iodo-phenyl isocyanide. PMID:29850032
Experimental and theoretical evidence of a supercritical-like transition in an organic semiconductor presenting colossal uniaxial negative thermal expansion. PMID:29780527
Precise control of pore hydrophilicity enabled by post-synthetic cation exchange in metal-organic frameworks. PMID:29780517
A high throughput screening method for the nano-crystallization of salts of organic cations. PMID:29780503
Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database. PMID:29777317
Crystal structure of 3-[2-(1,3-thia-zol-2-yl)diazen-1-yl]pyridine-2,6-di-amine monohydrate. PMID:29765768
Crystal water as the mol-ecular glue for obtaining different co-crystal ratios: the case of gallic acid tris-caffeine hexa-hydrate. PMID:29765767
Crystal structure of (-)-(5R,7R,8S,9R,10S)-8-methyl-7-[(5R)-3-methyl-2-oxooxolan-3-en-5-yl]-1-aza-6-oxatri-cyclo-[8.3.0.05,9]tridecan-13-one monohydrate. PMID:29765766
Crystal structure of 2,3-bis-(4-methyl-phen-yl)benzo[g]quinoxaline. PMID:29765764
Crystal structure and catalytic activity of tetra-kis-(μ2-ethyl 2,6-di-tert-butyl-4-methyl-phenyl phos-phato-κ2O:O')bis-(ethyl 2,6-di-tert-butyl-4-methyl-phenyl phosphato-κ2O,O')dilutetium n-heptane disolvate. PMID:29765763
Tris[2,2,6,6-tetra-methyl-8-(tri-methyl-sil-yl)benzo[1,2-d;4,5-d']bis-(1,3-di-thiol)-4-yl]methanol diethyl ether monosolvate. PMID:29765762
Crystal structures of two isotypic lanthanide(III) complexes: tri-aqua-[2,6-di-acetyl-pyridine bis-(benzoyl-hydrazone)]methano-llanthanide(III) trichloride methanol disolvates (LnIII = Tb and Dy). PMID:29765761
2-Oxo-2H-chromen-7-yl 4-tert-butyl-benzoate. PMID:29765760
Crystal structure of De-hydro-dieugenol B methyl ether, a neolignan from Nectandra leucantha Nees and Mart (Lauraceae). PMID:29765758
Effect of counter-ion on packing and crystal density of 5,5'-(3,3'-bi[1,2,4-oxa-diazole]-5,5'-di-yl)bis-(1H-tetra-zol-1-olate) with five different cations. PMID:29765756
Crystal structure of bis-(diiso-propyl-ammonium) cis-di-iodido-bis-(oxolato-κ2O1,O2)stannate(IV). PMID:29765755
Synthesis and crystal structures of 2-bromo-1,3-di-methyl-imidazolium iodides. PMID:29765754
(E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study. PMID:29765753
Crystal structures of two new 3-(2-chloro-eth-yl)-r(2),c(6)-diarylpiperidin-4-ones. PMID:29765751
Crystal structures and anti-oxidant capacity of (E)-5-benz-yloxy-2-{[(4-chloro-phen-yl)imino]-meth-yl}phenol and (E)-5-benz-yloxy-2-({[2-(1H-indol-3-yl)eth-yl]iminium-yl}meth-yl)phenolate. PMID:29765750
Crystal structure of (2-{[(8-aminona-phthalen-1-yl)imino]-meth-yl}-4,6-di-tert-butyl-phenolato-κ3N,N',O)bromido-nickel(II). PMID:29765748
Crystal structure of (20S)-21-[4-(2-hy-droxy-propan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methyl-pent-yl)-5-pregnen-3β-ol with an unknown solvate. PMID:29765747
Crystal structure of [2,13-bis-(acetamido)-5,16-dimethyl-2,6,13,17-tetra-aza-tri-cyclo-[16.4.0.07,12]docosane-κ4N]silver(II) dinitrate from synchrotron X-ray data. PMID:29765746
Crystal structure of 2-oxopyrrolidin-3-yl 4-(2-phenyl-diazen-1-yl)benzoate. PMID:29765745
Crystal structure of aqua-chlorido-(nitrato-κ2O,O')[1-(pyridin-2-yl-κN)-2-(pyridin-2-yl-methyl-idene-κN)hydrazine-κN2]manganase(II). PMID:29765743
Crystal structure of diaphorin methanol monosolvate isolated from Diaphorina citri Kuwayama, the insect vector of citrus greening disease. PMID:29765742
Crystal structure of catena-poly[[di-iodidomer-cury(II)]-μ-2,2'-di-thio-bis-(pyridine N-oxide)-κ2O:O']. PMID:29765739
Crystal structure of 2-isopropyl-4-meth-oxy-5-methyl-phenyl 4-methyl-benzene-sulfonate. PMID:29765736
Crystal structure and DFT study of (E)-4-[({4-[(pyri-din-2-yl-methyl-idene)amino]-phen-yl}amino)-meth-yl]phenol. PMID:29765734
Crystal structure and conformational analysis of doxorubicin nitrate. PMID:29765732
Synthesis and structure of an aryl-tellurenium(II) cation; [4-tert-butyl-2,6-bis-(1-pentyl-1H-benz-imidazol-2-yl-κN3)phenyl-κC1]tellurium(II) (1,4-dioxane)tri-iodido-mercurate(II). PMID:29765730
Different mol-ecular conformations in the crystal structures of three 5-nitro-imidazolyl derivatives. PMID:29765728
Reinvestigation of the crystal structure of N-(4-chloro-benzyl-idene)-2-hy-droxy-aniline: a three-dimensional structure containing O-H⋯N, O-H⋯O and C-H⋯π(arene) hydrogen bonds. PMID:29765727
(4-Nitro-phen-yl)methyl 2,3-di-hydro-1H-pyrrole-1-carboxyl-ate: crystal structure and Hirshfeld analysis. PMID:29765726
Crystal structure and Hirshfeld surface analysis of 7-eth-oxy-5-methyl-2-(pyridin-3-yl)-11,12-di-hydro-5,11-methano-[1,2,4]triazolo[1,5-c][1,3,5]benzoxadiazo-cine. PMID:29765725
Two CuII complexes of 3,4,5-tri-methyl-1H-pyrazole. PMID:29765723
Synthesis and crystal structures of (2E)-1,4-bis-(4-chloro-phen-yl)but-2-ene-1,4-dione and (2E)-1,4-bis-(4-bromo-phen-yl)but-2-ene-1,4-dione. PMID:29765722
Crystal structures of methyl 3,5-di-bromo-4-cyano-benzoate and methyl 3,5-di-bromo-4-iso-cyano-benzoate. PMID:29765720
2,2'-Bipyridin-1'-ium 1-oxide bromide monohydrate. PMID:29765719
Crystal structure of (E)-1,2-bis-(6-bromo-9-hexyl-9H-carbazol-3-yl)ethene. PMID:29765718
Crystal structures of (E)-1-naphthaldehyde oxime and (E)-phenanthrene-9-carbaldehyde oxime. PMID:29765717
Synthesis and crystal structure of deca-carbon-yl(μ3-3,7-di-thia-nonane-1,9-di-thiol-ato)bis-(μ2-propane-1,3-di-thiol-ato)nickel(II)tetra-iron(II) di-chloro-methane disolvate. PMID:29765716
Synthesis, crystal structure and computational studies of a new Schiff base compound: (E)-4-bromo-2-eth-oxy-6-{[(2-meth-oxy-phen-yl)imino]meth-yl}phenol. PMID:29765714
Different packing motifs of isomeric (E)-N'-(halo-phenyl-methyl-idene)-N-methyl-2-(thio-phen-2-yl)acetohydrazides controlled by C-H⋯O inter-actions. PMID:29765713
Crystal structure of hexa-kis-(dimethyl sulfoxide-κO)cobalt(II) bis-[tri-chlorido-(quinoline-κN)cobaltate(II)]. PMID:29765712
Syntheses, spectroscopy, and crystal structures of 3-(4-bromo-phen-yl)-1,5-di-phenyl-formazan and the 3-(4-bromo-phen-yl)-1,5-di-phenyl-verdazyl radical and the crystal structure of the by-product 5-anilino-3-(4-bromo-phen-yl)-1-phenyl-1H-1,2,4-triazole. PMID:29765709
Crystal structure of octa-kis-(4-meth-oxy-pyridinium) bis-(4-meth-oxy-pyridine-κN)tetra-kis-(thio-cyanato-κN)ferrate(III) bis-[(4-meth-oxypyri-dine-κN)pentakis-(thio-cyanato-κN)ferrate(III)] hexa-kis-(thio-cyanato-κN)ferrate(III) with iron in three different octa-hedral coordination environments. PMID:29765708
Crystal structure of the tri-ethyl-ammonium salt of 3-[(4-hy-droxy-3-meth-oxy-phen-yl)(4-hy-droxy-2-oxo-2H-chromen-3-yl)meth-yl]-2-oxo-2H-chromen-4-olate. PMID:29765707
Crystal structure of silver [(propane-1,3-diyl-dinitrilo-κ2N,N')-tetra-acetato-κ4O,O',O'',O''']chromate(III) from synchrotron X-ray data. PMID:29765706
Crystal structure of bromido(η6-1-isopropyl-4-methylbenzene)(7-oxocyclohepta-1,3,5-trien-1-olato-κ2O,O')osmium. PMID:29765705
Crystal structure of N,N'-dibenzyl-3,3'-di-meth-oxy-benzidine. PMID:29765704
Survey and analysis of crystal polymorphism in organic structures. PMID:29765601
Sculpting and fusing biomimetic vesicle networks using optical tweezers. PMID:29760422
Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules. PMID:29755747
Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive N,N'-containing linkers. PMID:29755745
Structural biology data archiving - where we are and what lies ahead. PMID:29749603
Structural determinants influencing halogen bonding: a case study on azinesulfonamide analogs of aripiprazole as 5-HT1A, 5-HT7, and D2 receptor ligands. PMID:29748774
Polymorphic Transformation of Indomethacin during Hot Melt Extrusion Granulation: Process and Dissolution Control. PMID:29748722
Trend-Analysis of Solid-State Structures: Low-Energy Conformational 'Reactions' Involving Directed and Coupled Movements in Half-Sandwich Compounds [CpFe(CO){C(=O)R}PPh3]. PMID:29744282
Benchmarking lithium amide versus amine bonding by charge density and energy decomposition analysis arguments. PMID:29732094
The Mu.Ta.Lig. Chemotheca: A Community-Populated Molecular Database for Multi-Target Ligands Identification and Compound-Repurposing. PMID:29725591
Stable Metal-Organic Frameworks with Group 4 Metals: Current Status and Trends. PMID:29721526
Crystal structure of the inclusion complex of cholesterol in β-cyclodextrin and molecular dynamics studies. PMID:29719578
Exploring the role of ionic liquids to tune the polymorphic outcome of organic compounds. PMID:29675194
Development of a Prototype System for Archiving Integrative/Hybrid Structure Models of Biological Macromolecules. PMID:29657133
MoleculeNet: a benchmark for molecular machine learning. PMID:29629118
Chalcogen 'like-like' Interactions Involving Trisulphide and Triselenide Compounds: A Combined CSD and Ab Initio Study. PMID:29562728
Distinguishing Metal-Organic Frameworks. PMID:29541002
Worldwide Protein Data Bank validation information: usage and trends. PMID:29533231
Evaluating the Energetic Driving Force for Cocrystal Formation. PMID:29445316
Evaluation of HER2-specific peptide ligand for its employment as radiolabeled imaging probe. PMID:29445216
Crystal structure of 4'-allyl-4,5,6,7,2',7'-hexa-chloro-fluorescein allyl ester unknown solvate. PMID:29416898
Crystal structures and Hirshfeld surfaces of two 1,3-benzoxa-thiol-2-one derivatives. PMID:29416897
Crystal structure and hydrogen bonding in N-(1-de-oxy-β-d-fructo-pyranos-1-yl)-2-amino-isobutyric acid. PMID:29416896
Acetonyltri-phenyl-phospho-nium 2,3,5-tri-phenyl-tetra-zolium tetra-chlorido-cuprate(II). PMID:29416895
Crystal structure of ethyl 2-cyano-2-(1,3-di-thian-2-yl-idene)acetate. PMID:29416894
Crystal structure of 6,7-de-hydro-royleanone isolated from Taxodium distichum (L.) Rich. PMID:29416893
Crystal structure of (E)-2-(furan-2-yl-methyl-idene)-2,3,4,9-tetra-hydro-1H-carbazol-1-one. PMID:29416892
Crystal structure of 5,15-bis-(4-methyl-phen-yl)-10,20-bis-(4-nitro-phen-yl)porphyrin nitro-benzene disolvate. PMID:29416891
Crystal structure of 2,3-dimeth-oxy-N-(4-nitro-phen-yl)benzamide. PMID:29416888
Bis{μ-2,2'-[(3,4-di-thia-hexane-1,6-di-yl)bis-(nitrilo-methanylyl-idene)]bis-(4-bromo-phenolato)-κ4O,N,N',O'}dicopper(II). PMID:29416887
3-{(E)-[4-(4-Hy-droxy-3-meth-oxy-phen-yl)butan-2-yl-idene]amino}-1-phenyl-urea: crystal structure and Hirshfeld surface analysis. PMID:29416884
Crystal structures of bis-[4-(di-methyl-amino)-pyridinium] tetra-kis-(thio-cyanato-κN)manganate(II) and tris-[4-(di-methyl-amino)-pyridinium] penta-kis(thio-cyanato-κN)manganate(II). PMID:29416883
Crystal structure of a Zn complex with tereph-thalate and 1,6-bis-(1,2,4-triazol-1-yl)hexa-ne. PMID:29416881
Shedding Light on the Protonation States and Location of Protonated N Atoms of Adenine in Metal-Organic Frameworks. PMID:29389124
Building inorganic supramolecular architectures using principles adopted from the organic solid state. PMID:29354267
Computational Design of a Photocontrolled Cytosine Deaminase. PMID:29251923
Crystal structure of 3-(4,4-di-fluoro-5,7-dimethyl-4-bora-3a,4a-di-aza-s-indacen-3-yl)propanoic acid. PMID:29250427
Crystal structure of methyl 2-[5-(2-hy-droxy-phen-yl)-2H-tetra-zol-2-yl]acetate. PMID:29250426
Crystal structure of bis-{μ2-2,2'-[(4,10-dimethyl-1,4,7,10-tetra-aza-cyclo-dodecane-1,7-di-yl)bis(meth-yl-ene)]bis-(4-oxo-4H-pyran-3-olato)}dicobalt-calcium bis-(perchlorate) 1.36-hydrate. PMID:29250424
Crystal structure of a di-aryl carbonate: 1,3-phenyl-ene bis-(phenyl carbonate). PMID:29250420
Crystal structure, thermal and fluorescence properties of 2,2':6',2''-terpyridine-1,1',1''-triium tetra-chlorido-nickelate(II) chloride. PMID:29250419
Crystal structure of 3,6,6-trimethyl-4-oxo-1-(pyridin-2-yl)-4,5,6,7-tetra-hydro-1H-indazol-7-aminium chloride and its monohydrate. PMID:29250418
Crystal structure of cis-1-phenyl-8-(pyridin-2-ylmeth-yl)dibenzo[1,2-c:2,1-h]-2,14-dioxa-8-aza-1-borabi-cyclo-[4.4.0]deca-3,8-diene. PMID:29250415
Crystal structures of 2,6-di-bromo-4-methyl-benzo-nitrile and 2,6-di-bromo-4-methyl-phenyl isocyanide. PMID:29250414
Deca-chloro-cyclo-penta-silanes coordinated by pairs of chloride anions, with different cations, but the same solvent mol-ecules. PMID:29250412
Crystal structure of poly[[μ3-(S)-2-amino-3-hydroxy-propano-ato]-cis-di-μ-chlorido-caesium-palladium(II)]. PMID:29250411
A new monoclinic polymorph of N-(3-methyl-phen-yl)eth-oxy-carbo-thio-amide: crystal structure and Hirshfeld surface analysis. PMID:29250410
Stoichiometric and polymorphic salt of imidazolium picrate monohydrate. PMID:29250409
Crystal structure of a zigzag CoII coordination polymer: catena-poly[[di-chlorido-bis-(methanol-κO)cobalt(II)]-μ-bis-(pyridin-3-ylmeth-yl)sulfane-κ2N:N']. PMID:29250408
Crystal structure of aqua-(1H-pyrazole-κN2)(pyridine-2,6-di-carboxyl-ato-κ3O2,N,O6)copper(II) dihydrate. PMID:29250406
A one-dimensional HgII coordination polymer based on bis-(pyridin-3-ylmeth-yl)sulfane. PMID:29250405
Crystal structure of r-1,c-2-dibenzoyl-t-3,t-4-bis-(2-nitro-phen-yl)cyclo-butane. PMID:29250404
Crystal structure of (1S,4S)-2,5-diazo-niabi-cyclo[2.2.1]heptane dibromide. PMID:29250403
Crystal structures of two (Z)-2-(4-oxo-1,3-thia-zolidin-2-yl-idene)acetamides. PMID:29250401
Crystal structures of two 1:2 dihydrate compounds of chloranilic acid with 2-carb-oxy-pyridine and 2-carb-oxy-quinoline. PMID:29250399
Crystal structure of (1S,2R)-2-hy-droxy-1,2-di-phenyl-ethan-1-aminium (S)-2-aza-niumyl-butane-dioate monohydrate. PMID:29250396
Crystal structure and Hirshfeld surface analysis of (2E,2'E)-3,3'-(1,4-phenyl-ene)bis-[1-(2,4-di-fluoro-phen-yl)prop-2-en-1-one]. PMID:29250392
Crystal structure of the BaII-based CoII-containing one-dimensional coordination polymer poly[[aqua{μ4-2,2'-[(4,10-dimethyl-1,4,7,10-tetra-aza-cyclo-dodecane-1,7-di-yl)bis(methylidene)]bis-(4-oxo-4H-pyran-3-olato)}-perchloratocobaltbarium] perchlorate]. PMID:29250391
Nitro-sonium complexation by the tetra-phospho-nate cavitand 5,11,17,23-tetra-methyl-6,10:12,16:18,22:24,4-tetra-kis-(phenyl-phospho-nato-κ2O,O)resorcin(4)arene. PMID:29250390
Supra-molecular patterns and Hirshfeld surface analysis in the crystal structure of bis-(2-amino-4-meth-oxy-6-methyl-pyrimidinium) isophthalate. PMID:29250389
(E)-7-[(4-Nitro-phen-yl)diazen-yl]-3a-(p-tol-yl)-2,3,3a,4-tetra-hydro-1H-benzo[d]pyrrolo-[1,2-a]imidazol-1-one 0.58-dimethyl sulfoxide 0.42-aceto-nitrile solvate: crystal structure, Hirshfeld analysis and DFT estimation of the energy of inter-molecular inter-actions. PMID:29250388
(Aceto-nitrile-κN)aqua-[N,N'-bis-(pyridin-2-yl-methyl)ethane-1,2-di-amine-κ4N,N',N'',N''']zinc(II) perchlorate. PMID:29250383
N,N',N'' versus N,N',O imine-containing coordination motifs: ligand-directed synthesis of mononuclear and binuclear CuII compounds. PMID:29250382
Crystal structure of a new polymorph of di(thio-phen-3-yl) ketone. PMID:29250381
Crystal structures of 1-benzene-sulfon-yl-2-methyl-3-(4-nitro-benzoyl)-2,3-di-hydro-1H-indole and 1-benzene-sulfon-yl-2-methyl-3-[(thio-phen-2-yl)carbon-yl]-2,3-di-hydro-1H-indole. PMID:29250380
Crystal structures of three hydrogen-bonded 1:2 compounds of chloranilic acid with 2-pyridone, 3-hy-droxy-pyridine and 4-hyroxypyridine. PMID:29250378
Crystal structure of {[1'-(di-phenyl-phosphino)ferrocen-yl]meth-yl}di-methyl-ammonium chloride monohydrate. PMID:29250376
Aqua-chlorido-(2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine)-copper(II) chloride hydrate. PMID:29250375
Crystal structure of 4-meth-oxy-N-(piperidine-1-carbono-thio-yl)benzamide. PMID:29250374
A monoclinic polymorph of 1,2-bis-[(1-methyl-1H-tetra-zol-5-yl)sulfan-yl]ethane (BMTTE). PMID:29250372
Crystal structure of 2,2'-bi-pyrrole. PMID:29250370
4-Amino-benzoic acid 4-methyl-pyridine/4-methyl-pyridinium 4-amino-benzoate 0.58/0.42: a redetermination from the original data. PMID:29250368
Unusual formation of (E)-11-(amino-methyl-ene)-8,9,10,11-tetra-hydro-pyrido[2',3':4,5]pyrimido[1,2-a]azepin-5(7H)-one and its crystal structure. PMID:29250366
Crystal structure of 5-(dibenzo-furan-4-yl)-2'-deoxy-uridine. PMID:29250365
Bis(3,5-dimeth-oxy-2-{[2-(pyridin-2-yl)ethyl-imino-κN]-meth-yl}phenolato-κO)bis-(dimethyl sulfoxide)-manganese(III) perchlorate methanol 0.774-solvate. PMID:29250362
Crystal structure of ochraceolide A isolated from Elaeodendron trichotomum (Turcz.) Lundell. PMID:29250361
Bis[N-2-hy-droxy-ethyl,N-methyl-dithio-carbamato-κ2S,S)'-4-{[(pyridin-4-yl-methyl-idene)hydrazinyl-idene}meth-yl]pyridine-κN1)zinc(II): crystal structure and Hirshfeld surface analysis. PMID:29250358
Crystal structure and DFT study of (E)-2,6-di-tert-butyl-4-{[2-(pyridin-2-yl)hydrazin-1-yl-idene)meth-yl}phenol. PMID:29250356
Synthesis and crystal structures of two new tin bis-(carboranylamidinate) complexes. PMID:29250355
Crystal structure of flucetosulfuron. PMID:29250354
Manganese(II) chloride complexes with pyridine N-oxide (PNO) derivatives and their solid-state structures. PMID:29250353
A copper(II) paddle-wheel structure of tranexamic acid: di-chloro-tetra-kis-[μ-4-(ammonio-meth-yl)cyclo-hexane-1-carboxyl-ato-O,O']dicopper(II) dichloride hexa-hydrate. PMID:29250350
Crystal structure of 7β-hy-droxy-royleanone isolated from Taxodium ascendens (B.). PMID:29250348
Crystal structures of the dioxane hemisolvates of N-(7-bromo-methyl-1,8-naphthyridin-2-yl)acetamide and bis-[N-(7-di-bromo-methyl-1,8-naphthyridin-2-yl)acetamide]. PMID:29250347
A two-dimensional Zn coordination polymer with a three-dimensional supra-molecular architecture. PMID:29250345
De Novo Design of Tetranuclear Transition Metal Clusters Stabilized by Hydrogen-Bonded Networks in Helical Bundles. PMID:29249157
New Insights into Solid Form Stability and Hydrate Formation: o-Phenanthroline HCl and Neocuproine HCl. PMID:29244765
Evidence for single metal two electron oxidative addition and reductive elimination at uranium. PMID:29196691
Validation of Structures in the Protein Data Bank. PMID:29174494
Crystal structure of bis(μ2-4-bromo-2-[({2-[({2-[(5-bromo-2-oxidobenzylidene)amino]ethyl}sulfanyl)sulfonyl]ethyl}imino)methyl]phenolato)dicopper(II) dimethylformamide disolvate. PMID:29152377
Crystal structure of 2,3,5,6-tetra-kis-(pyridin-2-yl)pyrazine hydrogen peroxide 4.75-solvate. PMID:29152376
Crystal structure of bis-(pyridine-4-carbo-thio-amide-κN1)bis-(thio-cyanato-κN)cobalt(II) methanol monosolvate. PMID:29152374
A two-dimensional copper(I) coordination polymer based on 1-[2-(cyclo-hexyl-sulfan-yl)eth-yl]pyridin-2(1H)-one. PMID:29152373
Synthesis and crystal structure of a two-dimensional CoII coordination polymer: poly[(μ3-3-carb-oxy-benzoato)[μ2-5-(pyridin-4-yl)-1H,2'H-3,3'-bi[1,2,4-triazole]]cobalt(II)]. PMID:29152372
Crystal structure of tetra-iso-butyl-thiuram di-sulfide. PMID:29152369
Crystal structure of poly[tetra-μ-cyanido-ethanol-bis(2-iodo-pyrazine)-digold(I)iron(II)]. PMID:29152367
Crystal structure and Hirshfield analysis of the 4-(di-methyl-amino)-pyridine adduct of 4-meth-oxy-phenyl-borane. PMID:29152365
A 2:1 co-crystal of 3,5-di-bromo-4-cyano-benzoic acid and anthracene. PMID:29152364
Crystal structure of 2,4,6-tri-methyl-benzoic anhydride. PMID:29152362
The crystal structures of two isomers of 5-(phenyl-iso-thia-zol-yl)-1,3,4-oxa-thia-zol-2-one. PMID:29152360
Crystal structure of bis[bis(4-azaniumylphenyl) sulfone] tetranitrate monohydrate. PMID:29152359
Crystal structure of (1R,5S)-endo-(8-methyl-8-azoniabi-cyclo-[3.2.1]oct-3-yl)ammonium aqua-tri-chlorido-nitratocopper(II). PMID:29152357
Crystal structure of aqua-(perchlorato)bis-[μ-(E)-2-({[2-(pyridin-2-yl)eth-yl]imino}-meth-yl)phenolato-κ4N,N',O:O]dicopper(II) perchlorate. PMID:29152356
Crystal structure of a CoII coordination polymer with a dipyridyl ligand: catena-poly[[bis-(nitrato-κ2O,O')cobalt(II)]-μ-N-(pyridin-2-ylmeth-yl)pyridine-3-amine-κ3N,N':N'']. PMID:29152353
Synthesis and crystal structures of two purpurin derivatives: 1,4-dihy-droxy-2-propoxyanthra-quinone and 2-but-oxy-1,4-di-hydroxy-anthra-quinone. PMID:29152351
Crystal structure of {2,6-bis-[(di-methyl-amino)-meth-yl]phenyl-κ3N,C1,N'}(bromido/chlorido)-mercury(II). PMID:29152349
Zwitterionic 1-{(1E)-[(4-hy-droxy-phen-yl)iminio]meth-yl}naphthalen-2-olate: crystal structure and Hirshfeld surface analysis. PMID:29152348
Crystal structure of (Z)-N-benzyl-idene-1-phenyl-methanamine oxide hydrogen peroxide monosolvate. PMID:29152346
4-(4-Hy-droxy-phenyl)-2,2,4-trimethyl-7,8-benzo-thia-chroman, a fused-ring counterpart of thia-Dianin's compound. PMID:29152345
Green synthesis and crystal structure of 3-(benzo-thia-zol-2-yl)thio-phene. PMID:29152342
Crystal structure of (4,4'-bipyridyl-κN)bis-[N-(2-hydroxy-ethyl)-N-iso-propyl-dithio-carbamato-κ2S,S']zinc(II)-4,4'-bipyridyl (2/1) and its isostructural cadmium(II) analogue. PMID:29152341
Crystal structures and Hirshfeld surfaces of differently substituted (E)-N'-benzyl-idene-N-methyl-2-(thio-phen-2-yl)acetohydrazides. PMID:29152340
Stoichiometric and polymorphic salts of hexa-methyl-ene-tetra-minium and 2-chloro-4-nitro-benzoate. PMID:29152339
Crystal structure of methyl (Z)-2-[(Z)-3-methyl-2-({(E)-1-[(R*)-4-methyl-cyclo-hex-3-en-1-yl]ethyl-idene}hydrazinyl-idene)-4-oxo-thia-zolidin-5-yl-idene]acetate. PMID:29152338
Structural characterization of two solvates of a luminescent copper(II) bis-(pyridine)-substituted benzimidazole complex. PMID:29152336
Synthesis and crystal structure of [Pd{C6H4(CH2NHCH2Ph)-2-κ2C,N}(μ-I)]2. PMID:29152335
1-{(E)-[(2E)-3-(4-Meth-oxy-phen-yl)-1-phenyl-prop-2-en-1-yl-idene]amino}-3-phenyl-urea: crystal structure and Hirshfeld surface analysis. PMID:29152334
Crystal structure of an ep-oxy-sterol: 9α,11α-ep-oxy-5α-cholest-7-ene-3β,5,6α-triol 3,6-di-acetate. PMID:29152333
Deciphering composition and connectivity of a natural product with the assistance of MS and 2D NMR. PMID:29111532
Searching for bioactive conformations of drug-like ligands with current force fields: how good are we? PMID:29086109
Using invariom modelling to distinguish correct and incorrect central atoms in `duplicate structures' with neighbouring 3d elements. PMID:28980983
Structural characterization of framework-gas interactions in the metal-organic framework Co2(dobdc) by in situ single-crystal X-ray diffraction. PMID:28966783
Design of Selective Benzoxazepin PI3Kδ Inhibitors Through Control of Dihedral Angles. PMID:28947940
Near-Infrared Fluorescence of Silicon Phthalocyanine Carboxylate Esters. PMID:28947759
Crystal structure of 1-[2-(4-nitro-phen-yl)-4,5-diphenyl-1H-imidazol-1-yl]propan-2-ol. PMID:28932484
Crystal structure and DFT study of bis-{(S)-2-[(2-hy-droxy-benzyl)-amino]-4-methyl-penta-noato-κ2N,O}(1,10-phenanthroline-κ2N,N')nickel(II). PMID:28932483
Crystal structure of 4-amino-3-(thio-phen-3-ylmeth-yl)-1H-1,2,4-triazole-5(4H)-thione. PMID:28932482
The 7-aza-norbornane nucleus of epibatidine: 7-aza-bicyclo-[2.2.1]heptan-7-ium chloride. PMID:28932481
Crystal structure of dipotassium N-carbodi-thio-ato-l-prolinate trihydrate. PMID:28932478
Crystal structures of hibiscus acid and hibiscus acid dimethyl ester isolated from Hibiscus sabdariffa (Malvaceae). PMID:28932476
(μ2-Adipato-κ4O,O':O'',O''')bis-[aqua-(benzene-1,2-di-amine-κ2N,N')-chlorido-cadmium]: crystal structure and Hirshfeld surface analysis. PMID:28932475
Crystal structures of two bi-cyclo-[5.1.0]octa-nes: potassium trans-bi-cyclo-[5.1.0]octane-4-carboxyl-ate monohydrate and cis-bi-cyclo-[5.1.0]octan-4-yl 4-bromo-benzene-sulfonate. PMID:28932474
Bis(μ-N,N-di-allyl-dithio-carbamato)bis[(N,N-di-allyl-dithio-carbamato)cadmium]. PMID:28932473
A long symmetric N⋯H⋯N hydrogen bond in bis-(4-amino-pyridinium)(1+) azide(1-): redetermination from the original data. PMID:28932471
Ethyl 2-amino-1-(4-fluoro-phen-yl)-5-oxo-4,5-di-hydro-1H-pyrrole-3-carboxyl-ate: crystal structure and Hirshfeld surface analysis. PMID:28932469
Crystal structure of rac-4-[2-(tert-butyl-aza-nium-yl)-1-hy-droxy-eth-yl]-2-(hy-droxy-meth-yl)phenol benzoate. PMID:28932468
Crystal structure and DFT study of (E)-N-[2-(1H-indol-3-yl)eth-yl]-1-(anthracen-9-yl)methanimine. PMID:28932467
Crystal structure of (E)-furan-2-carbaldehyde O-benzoyloxime. PMID:28932466
Crystal structure of the tetra-hydro-furan disolvate of a 94:6 solid solution of [N2,N6-bis-(di-tert-butyl-phosphan-yl)pyridine-2,6-di-amine]-dibromido-manganese(II) and its monophosphine oxide analogue. PMID:28932462
Crystal structure and Hirshfeld surface analysis of 2-amino-4-meth-oxy-6-methyl-pyrimidinium 2-hy-droxy-benzoate. PMID:28932461
Crystal structure of ethyl (E)-2-cyano-3-(thio-phen-2-yl)acrylate: two conformers forming a discrete disorder. PMID:28932456
Crystal structure of chlorido-(dimethyl sulfoxide-κS)bis-[4-(pyridin-2-yl)benzaldehyde-κ3C2,N]iridium(III) aceto-nitrile monosolvate. PMID:28932454
Crystal structure of (3,5-dimethyl-1H-pyrrol-2-yl)di-phenyl-phosphine oxide. PMID:28932451
A new solvate of epalerstat, a drug for diabetic neuropathy. PMID:28932450
Synthesis and crystal structures of [Ph3PCH2PPh3]I2 di-chloro-methane disolvate and [Ph3PCH2PPh3](BI4)2. PMID:28932449
Crystal structure of hexa-methyl 4,4',4'',4''',4'''',4'''''-[(1,3,5,2λ5,4λ5,6λ5-tri-aza-triphosphinine-2,2,4,4,6,6-hexa-yl)hexa-kis-(-oxy)]hexa-benzoate. PMID:28932447
Crystal structure of bis-[N-(2-hy-droxy-eth-yl)-N-methyl-dithio-carbamato-κ2S,S'](pyridine)-zinc(II) pyridine monosolvate and its N-ethyl analogue. PMID:28932446
Structural elucidation of a hy-droxy-cineole product obtained from cytochrome P450 monooxygenase CYP101J2 catalysed transformation of 1,8-cineole. PMID:28932445
Crystal structures of three 1-[4-(4-bromo-but-oxy)-phen-yl] chalcone derivatives: (E)-1-[4-(4-bromo-but-oxy)-phen-yl]-3-phenyl-prop-2-en-1-one, (E)-1-[4-(4-bromo-but-oxy)-phen-yl]-3-(4-meth-oxy-phen-yl)prop-2-en-1-one and (E)-1-[4-(4-bromo-but-oxy)-phen-yl]-3-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one. PMID:28932443
Steric repulsion and supra-molecular assemblies via a two-dimensional plate by C-H⋯O hydrogen bonds in two closely related 2-(benzo-furan-2-yl)-2-oxoethyl benzoates. PMID:28932442
Structure of Equilenin at 100 K: an estrone-related steroid. PMID:28932441
Ethyl 2-(4-meth-oxy-phen-yl)-6-oxa-3-aza-bicyclo[3.1.0]hexane-3-carboxyl-ate: crystal structure and Hirshfeld analysis. PMID:28932440
Crystallographic and spectroscopic characterization of 5-chloro-pyridine-2,3-di-amine. PMID:28932439
Coordination compounds containing bis-di-thiol-ene-chelated molybdenum(IV) and oxalate: comparison of terminal with bridging oxalate. PMID:28932437
(E)-5-[1-Hy-droxy-3-(3,4,5-tri-meth-oxy-phen-yl)allyl-idene]-1,3-di-methyl-pyrimidine-2,4,6-trione: crystal structure and Hirshfeld surface analysis. PMID:28932436
Crystal structures of 4-meth-oxy-benzoic acid-1,3-bis-(pyridin-4-yl)propane (2/1) and biphenyl-4,4'-di-carb-oxy-lic acid-4-meth-oxy-pyridine (1/2). PMID:28932435
Crystal structure of 2-tert-butyl-2,3-di-hydro-1H-benzo[c]pyrrol-1-one. PMID:28932433
Crystal structure and DFT study of 2-(pyren-1-yl)-1H-benzimidazole. PMID:28932432
Isomorphous crystal structures of chlorodi-acetyl-ene and iododi-acetyl-ene derivatives: simultaneous hydrogen and halogen bonds on carbon-yl. PMID:28932431
Crystal structure of 2-chloro-5-(3-hy-droxy-3-methyl-but-1-yn-1-yl)pyrimidine. PMID:28932430
Synthesis and crystal structure of a disubstituted nickel(II) bis-[(di-methyl-amino-phenyl-imino)-eth-yl]pyridine chloride complex. PMID:28932429
Crystal structure of (E)-N'-(3-fluoro-2-hy-droxy-benzyl-idene)isonicotinohydrazide. PMID:28932426
Crystal structure of unsymmetrical α-di-imine palladium(II) complex cis-[{ArN=C(Me)-(Et)C=NAr}PdCl2] [Ar = 2,6-(iPr)2C6H3]. PMID:28932425
Crystal structure and UV spectra of a 1,2-disubstituted benzimidazolium chloride. PMID:28932424
Crystal structure of triphenylphosphonium-meth-yl-enetrifluoroborate. PMID:28932423
Syntheses and crystal structures of two adamantyl-substituted 1,2,4-triazole-5-thione N-Mannich bases. PMID:28932422
Structure of 7-hy-droxy-3-(2-meth-oxy-phen-yl)-2-tri-fluoro-meth-yl-4H-chromen-4-one. PMID:28932421
Crystal structures of two 2,3-di-ethyl-naphtho-[2,3-g]quinoxaline-6,11-dione derivatives. PMID:28932420
Crystal structure of bis-(acetato-κ2O,O')di-aqua-[1-(pyridin-2-yl-methyl-idene-κN)-2-(pyridin-2-yl-κN)hydrazine-κN1]terbium(III) nitrate monohydrate. PMID:28932419
Crystal structure of tetra-hydro-seselin, an angular pyran-ocoumarin. PMID:28932418
Tris(μ2-methano-lato)-μ3-oxido-tris-{[(E)-4-chloro-2-({[2-(pyridin-2-yl)eth-yl]imino}-meth-yl)pheno-lato]manganese(III)} perchlorate-di-chloro-methane-diethyl ether (1/1.1/0.9). PMID:28932417
Structural aspects of displacive transformations: what can optical microscopy contribute? Dehydration of Sm2(C2O4)3·10H2O as a case study. PMID:28932405
CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems. PMID:28932404
Exploring the salt-cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering. PMID:28875033
NMR crystallography: structure and properties of materials from solid-state nuclear magnetic resonance observables. PMID:28875022
A phase transition caught in mid-course: independent and concomitant analyses of the monoclinic and triclinic structures of (nBu4N)[Co(orotate)2(bipy)]·3H2O. PMID:28872072
Intricacies of ligand coordination in tricarbonylchromium(0) complexes with ortho- and para-fluorobiphenyls. PMID:28776516
Crystal structures and supra-molecular features of 9,9-dimethyl-3,7-di-aza-bicyclo-[3.3.1]nonane-2,4,6,8-tetra-one, 3,7-di-aza-spiro-[bi-cyclo-[3.3.1]nonane-9,1'-cyclo-penta-ne]-2,4,6,8-tetra-one and 9-methyl-9-phenyl-3,7-di-aza-bicyclo-[3.3.1]nonane-2,4,6,8-tetra-one di-methyl-formamide monosolvate. PMID:28775891
Crystal structure of (E)-4-benzyl-idene-6-phenyl-1,2,3,4,7,8,9,10-octa-hydro-phenanthridine. PMID:28775890
Two closely related 2-(benzo-furan-2-yl)-2-oxoethyl benzoates: structural differences and C-H⋯O hydrogen-bonded supra-molecular assemblies. PMID:28775889
Tris(N-{bis-[meth-yl(phen-yl)amino]-phosphor-yl}benzene-sulfonamidato-κ2O,O')(1,10-phenanthroline-κ2N,N')lanthanum(III). PMID:28775887
Crystal structure of (-)-(S)-4-[(2S,3S,4S,Z)-3-hydroxy-4-methyl-hept-5-en-2-yl]-1,3-dioxolan-2-one. PMID:28775885
Crystal structure of 5-[2-(9H-carbazol-9-yl)eth-yl]-1,3,4-oxa-diazole-2(3H)-thione. PMID:28775884
Crystal structures of the three closely related compounds: bis-[(1H-tetra-zol-5-yl)meth-yl]nitramide, tri-amino-guanidinium 5-({[(1H-tetra-zol-5-yl)meth-yl](nitro)-amino}-meth-yl)tetra-zol-1-ide, and di-ammonium bis-[(tetra-zol-1-id-5-yl)meth-yl]nitramide monohydrate. PMID:28775882
Crystal structure of 4-[(3-methyl-but-3-eno-yl)-oxy]phenyl 4-n-hexyl-oxybenzoate. PMID:28775881
Synthesis and characterization of 3-methyl-6-[(propyn-yloxy)meth-yl]-1,4-dioxane-2,5-dione. PMID:28775879
Crystal structure of N'-[2-(benzo[d]thia-zol-2-yl)acet-yl]-4-methyl-benzene-sulfono-hydrazide. PMID:28775878
Crystal structure of μ-oxalato-κ2O1:O2-bis-[(dimethyl sulfoxide-κO)tri-phenyl-tin(IV)]. PMID:28775876
Crystal structure of bis-[tetra-kis-(tetra-hydro-furan-κO)lithium] bis[μ-2,2',2''-methanetriyltris(4,6-di-tert-butylphenolato)-κ4O,O':O',O'']-dimagnesiate. PMID:28775874
Crystal structure of naltrexone chloride solvates with ethanol, propan-2-ol, and 2-methyl-propan-2-ol. PMID:28775872
Bis(N'-{(E)-[(2E)-1,3-di-phenyl-prop-2-en-1-yl-idene]amino}-N-ethyl-carbamimido-thio-ato-κ2N',S)zinc(II): crystal structure and Hirshfeld surface analysis. PMID:28775870
Crystal structures of 2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]-N-(2,4-di-methyl-phen-yl)acetamide and 2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]-N-(3-meth-oxy-phen-yl)acetamide. PMID:28775869
Crystal structure of (-)-methyl (R,E)-4-[(2R,4R)-2-amino-2-tri-chloro-methyl-1,3-dioxolan-4-yl]-4-hy-droxy-2-methyl-but-2-enoate. PMID:28775866
Crystal structure of 4-benzyl-carbamoyl-1-methyl-pyridin-1-ium iodide: an efficient multimodal anti-viral drug. PMID:28775862
C2-isomer of [Pd(tfd)]6 [tfd is S2C2(CF3)2] as its benzene solvate: a new member of the small but growing class of homoleptic palladium(II) monodi-thio-lenes in the form of hexa-meric cubes. PMID:28775860
Crystal structure of (1E,1'E)-1,1'-(pyridine-2,6-di-yl)bis-[N-(2,3,4,5,6-penta-fluoro-phen-yl)ethan-1-imine]. PMID:28775859
Crystal structure of {(R)-N2-[(benzo[h]quinolin-2-yl)meth-yl]-N2'-[(benzo[h]quinolin-2-yl)methyl-idene]-1,1'-binaphthyl-2,2'-di-amine-κ4N,N',N'',N'''}(trifluoromethane-sulfonato-κO)zinc(II)} trifluoromethane-sulfonate di-chloro-methane 1.5-solvate. PMID:28775858
Epalrestat tetra-hydro-furan monosolvate: crystal structure and phase transition. PMID:28775856
Crystal structure of ({(1R,2R)-N,N'-bis-[(quino-lin-2-yl)methyl]cyclo-hexane-1,2-di-amine}-chlorido-iron(III))-μ-oxido-[tri-chlorido-ferrate(III)] chloro-form monosolvate. PMID:28775855
The crystal structure of zwitterionic 2-{[(4-imin-iumyl-3-methyl-1,4-di-hydro-pyridin-1-yl)meth-yl]carbamo-yl}benzoate hemihydrate. PMID:28775853
Coordination Driven Capture of Nicotine Inside a Mesoporous MOF. PMID:28773089
Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks. PMID:28751926
DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting. PMID:28731723
Stoichiometric and Non-Stoichiometric Hydrates of Brucine. PMID:28670204
Do Halogen-Hydrogen Bond Donor Interactions Dominate the Favorable Contribution of Halogens to Ligand-Protein Binding? PMID:28657759
2-[(4-Chloro-phen-yl)selan-yl]-3,4-di-hydro-2H-benzo[h]chromene-5,6-dione: crystal structure and Hirshfeld analysis. PMID:28638659
Different intra- and inter-molecular hydrogen-bonding patterns in (3S,4aS,8aS)-2-[(2R,3S)-3-(2,5-X2-benzamido)-2-(2,5-X2-benzo-yloxy)-4-phenyl-butyl]-N-tert-butyldeca-hydro-iso-quinoline-3-carboxamides (X = H or Cl): compounds with moderate aspartyl protease inhibition activity. PMID:28638658
Crystal structure of 2-azido-1,3-bis-(2,6-diiso-propyl-phen-yl)-1,3,2-di-aza-phospho-lidine. PMID:28638656
Crystal structure of N-(4-oxo-2-sulfanyl-idene-1,3-thia-zolidin-3-yl)-2-(thio-phen-3-yl)acetamide. PMID:28638655
Three closely related (2E,2'E)-3,3'-(1,4-phenyl-ene)bis-[1-(meth-oxy-phen-yl)prop-2-en-1-ones]: supra-molecular assemblies in one dimension mediated by hydrogen bonding and C-H⋯π inter-actions. PMID:28638654
A metastable polymorphic form of the anti-fungal anilino-pyrimidine active pyrimethanil. PMID:28638651
Crystal structure of 5-chloro-N1-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-di-amine. PMID:28638649
An infinite two-dimensional hybrid water-chloride network in a 4'-(furan-2-yl)-2,2':6',2''-terpyridine nickel(II) matrix. PMID:28638648
Crystal structure of 4,4'-bis-[3-(piperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphen-yl. PMID:28638646
Crystal structure of 3-amino-pyridinium 1'-carb-oxy-ferrocene-1-carboxyl-ate. PMID:28638644
Crystal structure of phenyl N-(3,5-di-methyl-phenyl)carbamate. PMID:28638642
Secondary bonding in di-methyl-bis-(morpholine-4-carbodi-thio-ato-κ2S,S')tin(IV): crystal structure and Hirshfeld surface analysis. PMID:28638641
Crystal structure of chlorido-[1-(4-nitro-phen-yl)thio-urea-κS]bis-(tri-phenyl-phosphane-κP)silver(I). PMID:28638637
1,3-Bis{(E)-[4-(di-methyl-amino)-benzyl-idene]amino}-propan-2-ol: chain structure formation via an O-H⋯N hydrogen bond. PMID:28638633
Crystal structure of di-μ-chlorido-bis-(chlorido-{N1,N1-diethyl-N4-[(pyridin-2-yl-κN)methyl-idene]benzene-1,4-di-amine-κN4}mercury(II)). PMID:28638632
Crystal structures of three N-(3-acetyl-phen-yl)quinoline-2-carboxamides. PMID:28638631
Crystal structure of a pyrazine-2,3-dicarboxamide ligand and of its silver(I) nitrate complex, a three-dimensional coordination polymer. PMID:28638630
Accurate Characterization of the Pore Volume in Microporous Crystalline Materials. PMID:28636815
Efficient switching of mCherry fluorescence using chemical caging. PMID:28630286
Insights on the mechanism of action of immunostimulants in relation to their pharmacological potency. The effects of imidazoquinolines on TLR8. PMID:28582454
Universal fragment descriptors for predicting properties of inorganic crystals. PMID:28580961
Protein Data Bank (PDB): The Single Global Macromolecular Structure Archive. PMID:28573592
Solvation and surface effects on polymorph stabilities at the nanoscale. PMID:28567252
Two-dimensional crystal engineering using halogen and hydrogen bonds: towards structural landscapes. PMID:28553534
Crystal structure of N-hy-droxy-quinoline-2-carboxamide monohydrate. PMID:28529801
Crystal structure and DFT study of 8-hy-droxy-1,2,3,5,6,7-hexa-hydro-pyrido[3,2,1-ij]quinoline-9-carbaldehyde. PMID:28529800
Crystal structure of a new spiro-polytetra-hydro-furan compound with translational pseudosymmetry: rac-(2S,2'S,5'R)-2-methyl-5'-[(1R,2R,5S,5'R)-1,4,4,5'-tetra-methyl-dihydro-3'H-3,8-dioxa-spiro[bi-cyclo-[3.2.1]octane-2,2'-furan]-5'-yl]hexa-hydro[2,2'-bi-furan]-5(2H)-one. PMID:28529798
Crystal structure of aqua-trans-bis-(dimethyl sulfoxide-κO)(pyridine-2,6-di-carboxyl-ato-κ3O2,N,O6)nickel(II). PMID:28529797
Crystal structure of di-bromo-meth-oxy-seselin (DBMS), a photobiologically active pyran-ocoumarin. PMID:28529796
Crystal structure of isopropyl 2-hy-droxy-2-phenyl-acetate: a pharmacopoeia reference standard. PMID:28529795
The crystal structure of (C2H9N2)2[Zn3(HPO3)4], a three-dimensional zincophosphite framework containing 16-membered rings templated by the unsymmetrical dimethyl hydrazinium cation. PMID:28529792
Crystal structure of 1,4,8,11-tetra-azonia-cyclo-tetra-decane bis-(dichromate) monohydrate from synchrotron data. PMID:28529791
Crystal structure of 2-cyano-3,3-bis-(ethyl-sulfan-yl)-N-o-tolyl-acryl-amide. PMID:28529790
3-Hy-droxy-2-phenyl-2,3,3a,7a-tetra-hydro-1H,5H-pyrano[3,2-b]pyrrol-5-one: crystal structure and Hirshfeld surface analysis. PMID:28529789
The 1:1 co-crystal of 2-bromo-naphthalene-1,4-dione and 1,8-di-hydroxy-anthracene-9,10-dione: crystal structure and Hirshfeld surface analysis. PMID:28529788
Crystal structure of 2-chloro-1,3-bis-(2,6-diiso-propyl-phen-yl)-1,3,2-di-aza-phospho-lidine 2-oxide. PMID:28529787
The crystal structures of three pyrazine-2,5-dicarb-oxamides: three-dimensional supra-molecular structures. PMID:28529786
Crystal structure of 10-ethyl-7-(9-ethyl-9H-carbazol-3-yl)-10H-pheno-thia-zine-3-carbaldehyde. PMID:28529785
μ3-Chlorido-μ2-chlorido-(μ3-pyrrolidine-1-carbo-dithio-ato-κ4S:S,S':S')tris-[(tri-ethyl-phosphane-κP)copper(I)]: crystal structure and Hirshfeld surface analysis. PMID:28529784
Crystal structure of (S)-sec-butyl-ammonium l-tartrate monohydrate. PMID:28529783
Crystal structure of the diglycidyl ether of eugenol. PMID:28529778
Crystal structure of 5-benzyl-8-bromo-2-meth-yl-1,3-oxazolo[4,5-c][1,8]naphthyridin-4(5H)-one. PMID:28529776
trans-Di-chlorido-bis-(dimethyl sulfoxide-κO)bis-(4-fluoro-benzyl-κC1)tin(IV): crystal structure and Hirshfeld surface analysis. PMID:28529772
C-I⋯N short contacts as tools for the construction of the crystal packing in the crystal structure of 3,3'-(ethane-1,2-di-yl)bis-(6-iodo-3,4-di-hydro-2H-1,3-benzoxazine). PMID:28529771
Crystal structures of the polymer precursors 3-(2,5-dimeth-oxy-3,4,6-tri-methyl-phen-yl)propyl methacrylate and 3-(2,4,5-trimethyl-3,6-dioxo-cyclo-hexa-1,4-dien-yl)propyl methacrylate. PMID:28529770
Crystal structure of the 1:2 adduct of bis-(piperidinium) sulfate and 1,3-di-methyl-thio-urea. PMID:28529768
Crystal structure of (1Z,4Z)-2,4-dimethyl-3H-benzo[b][1,4]diazepine. PMID:28529767
Fluorocarbene, fluoroolefin, and fluorocarbyne complexes of Rh. PMID:28507693
Optical and electronic structure description of metal-doped phthalocyanines. PMID:28455637
Crystal structure of 3,3'-biisoxazole-5,5'-bis(methyl-ene) dinitrate (BIDN). PMID:28435740
N'-[1-(5-Bromo-2-hy-droxy-phen-yl)ethyl-idene]isonicotinohydrazide monohydrate: crystal structure and Hirshfeld surface analysis. PMID:28435737
Crystal structure of 1,3-bis-[(E)-benzyl-idene-amino]-propan-2-ol. PMID:28435736
Crystal structure of tetra-aqua-bis-(pyrimidin-1-ium-4,6-diolato-κO4)manganese(II). PMID:28435734
Crystal structure of bis-(4-benzoyl-pyridine-κN)bis-(methanol-κO)bis-(thio-cyanato-κN)cobalt(II). PMID:28435733
Crystal structures of three 4-substituted-2,2'-bipyridines synthesized by Sonogashira and Suzuki-Miyaura cross-coupling reactions. PMID:28435732
Crystal structure and absolute configuration of (4S,5R,6S)-4,5,6-trihy-droxy-3-methyl-cyclo-hex-2-enone (gabosine H). PMID:28435731
Crystal structure of N-(2-benzoyl-5-ethynylphen-yl)quinoline-2-carboxamide. PMID:28435730
Crystal structure of 4-nitro-phenyl 6-O-ethyl-β-d-galacto-pyran-oside monohydrate. PMID:28435729
Crystal structures of the Schiff base derivatives (E)-N'-[(1H-indol-3-yl)methyl-idene]isonicotino-hydrazide ethanol monosolvate and (E)-N-methyl-2-[1-(2-oxo-2H-chromen-3-yl)ethyl-idene]hydrazinecarbo-thio-amide. PMID:28435728
Crystal structure of bis-(1,10-phenanthroline-κ2N,N')(1,3-thia-zole-2-thiol-ato-κ2S2,N)nickel(II) hexa-fluorido-phosphate 1,4-dioxane sesquisolvate. PMID:28435727
Crystal structure of 2-(aza-niumylmeth-yl)pyridinium bis(hydrogen squarate). PMID:28435726
Hydrazinium 2-amino-4-nitro-benzoate dihydrate: crystal structure and Hirshfeld surface analysis. PMID:28435725
Crystal structures of two platinum(II) complexes containing ethyl eugenoxyacetate and 2-amino-pyridine. PMID:28435724
1-Butyl-1-chloro-3-methyl-3H-2,1λ4-benzoxa-tellurole: crystal structure and Hirshfeld analysis. PMID:28435722
Crystal structure of O-benzyl-l-tyrosine N-carb-oxy anhydride. PMID:28435719
Crystal structure of 4,4'-di-nitro-[1,1'-biphen-yl]-2-amine. PMID:28435718
A cinnamaldehyde Schiff base of S-(4-methyl-benz-yl) di-thio-carbazate: crystal structure, Hirshfeld surface analysis and computational study. PMID:28435717
Crystal structure of 4,5-di-bromo-phenanthrene. PMID:28435716
The silver(I) nitrate complex of the ligand N-(pyridin-2-ylmeth-yl)pyrazine-2-carboxamide: a metal-organic framework (MOF) structure. PMID:28435715
Crystal structure and Hirshfeld surface analysis of ethyl 5-phenyl-isoxazole-3-carboxyl-ate. PMID:28435714
Tricaesium citrate monohydrate, Cs3C6H5O7·H2O: crystal structure and DFT comparison. PMID:28435711
Crystal structure of Pigment Red 254 from X-ray powder diffraction data. PMID:28435708
A triclinic polymorph of tri-cyclo-hexyl-phosphane sulfide: crystal structure and Hirshfeld surface analysis. PMID:28435705
Crystal structures of N-(4-chloro-phen-yl)-2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]acetamide and N-(3-chloro-phen-yl)-2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]acetamide. PMID:28435699
Crystal structure of di-aqua-bis-(4-cyano-pyridine-κN)bis-(thio-cyanato-κN)iron(II) 4-cyano-pyridine disolvate. PMID:28435698
An Intramolecular CAr-H•••O=C Hydrogen Bond and the Configuration of Rotenoids. PMID:28427102
Data mining of iron(II) and iron(III) bond-valence parameters, and their relevance for macromolecular crystallography. PMID:28375143
Tris(2-mercaptoimidazolyl)hydroborato Cadmium Thiolate Complexes, [TmBut]CdSAr: Thiolate Exchange at Cadmium in a Sulfur-Rich Coordination Environment. PMID:28368611
Determination of the Cu(III)-OH Bond Distance by Resonance Raman Spectroscopy Using a Normalized Version of Badger's Rule. PMID:28319386
Crystal structure of (2,2'-bi-pyridine-κ2N,N')bis-(3,5-di-tert-butyl-o-benzo-quinonato-κ2O,O')ruthenium(II). PMID:28316832
Crystal structure of a photobiologically active brominated angular pyran-ocoumarin: bromo-hy-droxy-seselin. PMID:28316830
Crystal structures of three sterically congested disilanes. PMID:28316829
Crystal structure of 6,7-dimeth-oxy-1-(4-nitro-phen-yl)quinolin-4(1H)-one: a mol-ecular scaffold for potential tubulin polymerization inhibitors. PMID:28316827
Silver(I) nitrate complexes of three tetra-kis-thio-ether-substituted pyrazine ligands: metal-organic chain, network and framework structures. PMID:28316826
Bis(μ2-N-methyl-N-phenyl-dithio-carbamato)-κ3S,S':S;κ3S:S,S'-bis-[(N-methyl-N-phenyl-dithio-carbamato-κ2S,S')cadmium]: crystal structure and Hirshfeld surface analysis. PMID:28316825
Crystal structure of 4,10-dimeth-oxy-13-methyl-6H,12H-6,12-epimino-dibenzo[b,f][1,5]dioxocine. PMID:28316821
Crystal structure of 5-O-benzoyl-2,3-O-iso-propyl-idene-d-ribono-1,4-lactone. PMID:28316820
Crystal structure of bis-[(oxalato-κ2O1,O2)(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ4N)chromium(III)] dichromate octa-hydrate from synchrotron X-ray data. PMID:28316819
Bis{4-methylbenzyl 2-[4-(propan-2-yl)benzyl-idene]hydrazine-carbodi-thio-ato-κ2N2,S}nickel(II): crystal structure and Hirshfeld surface analysis. PMID:28316818
[N'-(4-Dec-yloxy-2-oxido-benzyl-idene)-3-hy-droxy-2-naphtho-hydrazidato-κ3N,O,O']di-methyl-tin(IV): crystal structure and Hirshfeld surface analysis. PMID:28316817
Crystal structure of 9,20-dimethyl-1,8,12,19-tetra-aza-tetra-cyclo-[17.3.1.02,7.013,18]tricosane dihydrate from synchrotron X-ray data. PMID:28316816
Crystal structure of 1-methylimidazole 3-oxide monohydrate. PMID:28316812
Crystal structure of bis-(aceto-nitrile-κN)bis-(4-benzoyl-pyridine-κN)bis-(thio-cyanato-κN)cobalt(II). PMID:28316810
Crystal structure of the monoclinic phase (phase IV) of bis-(tetra-methyl-ammonium) tetra-chlorido-cuprate(II). PMID:28316808
Synthesis and structure of the mercury chloride complex of 2,2'-(2-bromo-5-tert-butyl-1,3-phenyl-ene)bis-(1-methyl-1H-benzimidazole). PMID:28316804
Bis(μ-benzoato-κ2O:O')bis-(benzoato-κO)octabutyldi-μ3-oxido-tetra-tin(IV). PMID:28316800
Crystal structure of a CoII coordination polymer: catena-poly[[μ-aqua-bis-(μ-2-methyl-propano-ato)-κ2O:O';κ2O:O-cobalt(II)] monohydrate]. PMID:28316799
Crystal structures of isomeric 4-bromo-N-[(2-nitro-phen-yl)sulfon-yl]benzamide and 4-bromo-N-[(4-nitro-phen-yl)sulfon-yl]benzamide. PMID:28316798
The use of small-molecule structures to complement protein-ligand crystal structures in drug discovery. PMID:28291759
Using more than 801 296 small-molecule crystal structures to aid in protein structure refinement and analysis. PMID:28291758
Structural Characterization of Early Michaelis Complexes in the Reaction Catalyzed by (+)-Limonene Synthase from Citrus sinensis Using Fluorinated Substrate Analogues. PMID:28272876
A theoretical study on Zn binding loop mutants instigating destabilization and metal binding loss in human SOD1 protein. PMID:28271284
The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine. PMID:28250956
Waterdock 2.0: Water placement prediction for Holo-structures with a pymol plugin. PMID:28235019
NO3- anions can act as Lewis acid in the solid state. PMID:28220788
Crystal structure of the cis and trans polymorphs of bis-[μ-2-(1,3-benzo-thia-zol-2-yl)phenolato]-κ3N,O:O;κ3O:N,O-bis-[fac-tri-carbonyl-rhenium(I)]. PMID:28217365
Crystal structures of 2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]-N-(naphthalen-1-yl)acetamide and 2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]-N-(4-fluoro-phen-yl)acetamide. PMID:28217364
Crystal structures of N2,N3,N5,N6-tetra-kis-(pyridin-2-ylmeth-yl)pyrazine-2,3,5,6-tetra-carboxamide and N2,N3,N5,N6-tetra-kis-(pyridin-4-ylmeth-yl)pyrazine-2,3,5,6-tetra-carboxamide. PMID:28217363
Crystal structure of dimethyl 2-((2Z,5Z)-5-(2-meth-oxy-2-oxo-ethyl-idene)-2-{(E)-[2-methyl-5-(prop-1-en-2-yl)cyclo-hex-2-enyl-idene]hydrazinyl-idene}-4-oxo-thia-zolidin-3-yl)fumarate. PMID:28217362
Crystal structure of penta-sodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison. PMID:28217360
Crystal structure of chlorido-bis-[(1,2,5,6-η)-cyclo-octa-1,5-diene]iridium(I). PMID:28217358
Crystal structure of μ6-chlorido-nona-kis-(μ-4-chloro-pyrazolato)bis-μ3-methoxo-hexa-copper(II). PMID:28217356
Di-n-butyl-bis-[N-(2-meth-oxy-eth-yl)-N-methyl-dithio-carbamato-κ2S,S']tin(IV): crystal structure and Hirshfeld surface analysis. PMID:28217355
Four pyrrole derivatives used as building blocks in the synthesis of minor-groove binders. PMID:28217354
Crystal structure of trirubidium citrate from laboratory X-ray powder diffraction data and DFT comparison. PMID:28217353
Crystal structure of a chloride-bridged copper(II) dimer: piperazine-1,4-dium bis-(di-μ-chlorido-bis[(4-carboxypyridine-2-carboxyl-ato-κ2N,O2)chlorido-cuprate(II)]. PMID:28217352
Crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder X-ray diffraction data and DFT comparison. PMID:28217349
Crystal structure of trirubidium citrate monohydrate from laboratory X-ray powder diffraction data and DFT comparison. PMID:28217348
Crystal structure of bis-(1-ethyl-pyridinium) dioxonium hexa-cyanidoferrate(II). PMID:28217346
fac-Aceto-nitrile-tricarbon-yl(di-methyl-carbamodi-thio-ato-κ2S,S')rhenium(I): crystal structure and Hirshfeld surface analysis. PMID:28217345
Crystal structures and hydrogen bonding in the isotypic series of hydrated alkali metal (K, Rb and Cs) complexes with 4-amino-phenyl-arsonic acid. PMID:28217343
Bis(imidazo[1,2-a]pyridin-1-ium) tetra-chlorido-cuprate(II) dihydrate. PMID:28217341
An unexpected oxidation: NaK5Cl2(S2O6)2 revisited. PMID:28217339
5-Amino-1-(2',3'-O-iso-propyl-idene-d-ribit-yl)-1H-imidazole-4-carboxamide: a crystal structure with Z' = 4. PMID:28217338
Planar versus non-planar: The important role of weak C-H⋯O hydrogen bonds in the crystal structure of 5-methyl-salicyl-aldehyde. PMID:28217332
Crystal structure of bis-{(S)-1-[2-(di-phenyl-phosphan-yl)ferrocen-yl]-(R)-eth-yl}ammonium bromide di-chloro-methane monosolvate. PMID:28217331
Crystal structures of two mixed-valence copper cyanide complexes with N-methyl-ethylenedi-amine. PMID:28217329
Crystal structure of (E)-N1-[(anthracen-9-yl)methyl-idene]-N4-phenyl-benzene-1,4-di-amine. PMID:28217328
Crystal structure of caesium di-hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison. PMID:28217327
Crystal structure of (1R,3aR,7aR)-1-{(S)-1-[(2R,5S)-5-(3-hy-droxy-pentan-3-yl)tetra-hydro-furan-2-yl]eth-yl}-7a-methyl-2,3,3a,4,5,6,7,7a-octa-hydro-1H-inden-4-one. PMID:28217323
Crystal structure of (E)-2-{[(4-anilinophen-yl)imino]meth-yl}-4-nitro-phenol. PMID:28217322
Crystal structures of three 3-chloro-3-methyl-2,6-di-aryl-piperidin-4-ones. PMID:28217321
Crystal structure of 7,15-bis-(4-tert-butyl-phen-yl)-1,9-di-methyl-hepta-zethrene. PMID:28217319
Crystal structure of (E)-2,6-di-tert-butyl-4-{[2-(2,4-di-nitro-phen-yl)hydrazinylidene]meth-yl}phenol. PMID:28217318
Multivariate Analyses of Quality Metrics for Crystal Structures in the PDB Archive. PMID:28216043
Ligand fitting with CCP4. PMID:28177312
AceDRG: a stereochemical description generator for ligands. PMID:28177307
Validation and extraction of molecular-geometry information from small-molecule databases. PMID:28177306
Keep it together: restraints in crystallographic refinement of macromolecule-ligand complexes. PMID:28177305
Theoretical Study of Intramolecular Interactions in Peri-Substituted Naphthalenes: Chalcogen and Hydrogen Bonds. PMID:28157170
Crystal structure of dirubidium hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison. PMID:28083145
Crystal structure of a rare trigonal bipyramidal titanium(IV) coordination complex: tri-chlorido-(3,3'-di-tert-butyl-2'-hy-droxy-5,5',6,6'-tetra-methyl-1,1'-biphenyl-2-olato-κO2)(tetra-hydro-furan-κO)-titanium(IV). PMID:28083144
Crystal structure and absolute configuration of (3aR,3'aR,7aS,7'aS)-2,2,2',2'-tetra-methyl-3a,6,7,7a,3'a,6',7',7'a-octa-hydro-4,4'-bi[1,3-benzodioxol-yl], obtained from a Pd-catalyzed homocoupling reaction. PMID:28083142
Hydrogen bonds and van der Waals forces as tools for the construction of a herringbone pattern in the crystal structure of hexane-1,6-diaminium hexane-1,6-diyl bis-(hydrogen phospho-nate). PMID:28083141
Crystal structure of bis-[cis-(1,4,8,11-tetra-aza-cyclo-tetra-deca-ne-κ4N)bis(thio-cyanato-κN)chrom-ium(III)] dichromate monohydrate from synchrotron X-ray diffraction data. PMID:28083140
Crystal structure of μ-carbonyl-1:2κ2C:C-carbonyl-1κC-(1η5-cyclo-penta-dien-yl)iodido-2κI-[μ-2-(pyridin-2-yl)ethene-1,1-diyl-1κC1:2κ2N,C1]ironpalladium(Fe-Pd) benzene monosolvate. PMID:28083139
Crystal structures of bis-[(9S,13S,14S)-3-meth-oxy-17-methyl-morphinanium] tetra-chlorido-cobaltate and tetra-chlorido-cuprate. PMID:28083138
Crystal structure of 1-[2-(4-chloro-phen-yl)-4,5-diphenyl-1H-imidazol-1-yl]propan-2-ol. PMID:28083137
Crystal structure of 4-(4b,8a-di-hydro-9H-pyrido[3,4-b]indol-1-yl)-7-methyl-2H-chromen-2-one. PMID:28083136
Crystal structure of chlorido-[1-(4-nitro-phen-yl)thio-urea-κS]bis-(tri-phenyl-phosphane-κP)copper(I). PMID:28083132
Crystal structure of (E)-9-({[4-(di-ethyl-amino)-phen-yl]imino}-meth-yl)-2,3,6,7-tetra-hydro-1H,5H-pyrido[3,2,1-ij]quinolin-8-ol. PMID:28083131
Crystal structure of bis-(μ-N-hy-droxy-picolin-amid-ato)bis-[bis-(N-hy-droxy-picolinamide)-sodium]. PMID:28083127
Crystal structures of (E)-4-[1-(2-carbamo-thio-yl-hydrazinyl-idene)eth-yl]phenyl acetate and (E)-4-[1-(2-carbamo-thio-ylhydrazinyl-idene)eth-yl]phenyl benzoate. PMID:28083126
Crystal structure of {(S)-1-phenyl-N,N-bis-[(pyridin-2-yl)meth-yl]ethanamine-κ3N,N',N''}bis-(thio-cyanato-κN)zinc from synchrotron data. PMID:28083125
Crystal structure of (6E,20E)-3,24-di-fluoro-13,14,28,29-tetra-hydro-5H,22H-tetra-benzo[e,j,p,u][1,4,12,15]tetra-oxa-cyclo-docosine-5,22-dione. PMID:28083124
Disorder of the dimeric TCNQ-TCNQ unit in the crystal structure of [Ni(bpy)3]2(TCNQ-TCNQ)(TCNQ)2·6H2O (TCNQ is 7,7,8,8-tetra-cyano-quinodi-methane). PMID:28083123
Crystal structure of N-(7-di-bromo-methyl-5-methyl-1,8-naphthyridin-2-yl)benzamide-pyrrolidine-2,5-dione (1/1). PMID:28083121
Diazoalkanes in Low-Coordinate Iron Chemistry: Bimetallic Diazoalkyl and Alkylidene Complexes of Iron(II). PMID:28067506
Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor. PMID:28024401
Crystal structure of trans-cyclo-hexane-1,2-di-ammonium chromate(VI) from synchrotron X-ray diffraction data. PMID:27980853
Synthesis and structure of 1-(2-bromo-phen-yl)-2-chloro-3-(2-chloracet-yl)-1H-indole. PMID:27980852
Crystal structure of bis-(bis-{μ3-3-methyl-3-[(4-nitro-2-oxido-benzyl-idene)amino]-propane-1,3-diolato}tris-[chlorido-(dimethyl sulfoxide)-iron(III)]) dimethyl sulfoxide hepta-solvate dihydrate. PMID:27980847
Crystal structure of fluroxypyr. PMID:27980844
Crystal structure of di-ethyl-ammonium aniline-4-sulfonate anilinium-4-sulfonate. PMID:27980842
Crystal structure of bis-(3,5-di-methyl-pyridine-κN)bis-(methanol-κO)bis-(thio-cyanato-κN)cobalt(II). PMID:27980840
1-[(Anthracen-9-yl)carbon-yl]-2,7-di-meth-oxy-naphthalene: a chain-like structure composed of face-to-face type dimeric mol-ecular aggregates. PMID:27980839
Synthesis and crystal structure of 4-fluoro-benzyl-ammonium di-hydrogen phosphate, [FC6H4CH2NH3]H2PO4. PMID:27980837
Crystal structure of a compact three-dimensional metal-organic framework based on Cs+ and (4,5-di-cyano-1,2-phenyl-ene)bis-(phospho-nic acid). PMID:27980833
Crystal structure of hexa-kis-(dimethyl sulfoxide-κO)manganese(II) tetra-iodide. PMID:27980832
Crystal structure of catena-poly[di-ammonium [di-μ-oxalato-cuprate(II)]]. PMID:27980829
Crystal structures of hydrogen-bonded co-crystals as liquid crystal precursors: 4-(n-pent-yloxy)benzoic acid-(E)-1,2-bis-(pyridin-4-yl)ethene (2/1) and 4-(n-hex-yloxy)benzoic acid-(E)-1,2-bis-(pyridin-4-yl)ethene (2/1). PMID:27980827
Crystal structures of p-substituted derivatives of 2,6-di-methyl-bromo-benzene with ½ ≤ Z' ≤ 4. PMID:27980825
Crystal structure of 7-hy-droxy-8-[(4-methyl-piperazin-1-yl)meth-yl]-2H-chromen-2-one. PMID:27980822
Crystal structures of three carbazole derivatives: 12-ethyl-7-phenyl-sulfonyl-7H-benzofuro[2,3-b]carbazole, (1), 2-(4,5-dimeth-oxy-2-nitro-phen-yl)-4-hy-droxy-9-phenyl-sulfonyl-9H-carbazole-3-carbaldehyde, (2), and 12-phenyl-7-phenyl-sulfonyl-7H-benzofuro[2,3-b]carbazole, (3). PMID:27980821
Crystal structures of two new carbazole derivatives: 12-(4-nitro-phen-yl)-7-phenyl-sulfonyl-7H-benzofuro[2,3-b]carbazole and 2-methyl-4-(4-nitro-phen-yl)-9-phenyl-sulfonyl-9H-thieno[2,3-b]carbazole. PMID:27980820
Crystal structure of N,N'-bis-(pyridin-3-ylmeth-yl)cyclo-hexane-1,4-di-ammonium dichloride. PMID:27980817
Crystal structure of 3,5-di-methyl-pyridine N-oxide dihydrate. PMID:27980810
Crystal structure of aqua-tris-{μ-N-[bis(diethyl-amino)phosphoryl]-2,2,2-tri-chloroacetamidato-κ3O,O':O}calciumsodium. PMID:27980809
Different weak inter-actions in the crystals of three isomeric (E)-N-methyl-N'-(nitro-benzyl-idene)-2-(thio-phen-2-yl)acetohydrazides. PMID:27980808
Cadmium Compounds with an [N3C] Atrane Motif: Evidence for the Generation of a Cadmium Hydride Species. PMID:27934411
Crystal structure of 3-(2-hy-droxy-eth-yl)-2-methyl-sulfanyl-6-nitro-3H-benzimidazol-1-ium chloride monohydrate. PMID:27920934
Solvent inclusion in the crystal structure of bis-[(adamantan-1-yl)methanaminium chloride] 1,4-dioxane hemisolvate monohydrate explained using the computed crystal energy landscape. PMID:27920932
Crystal structure of methyl 4-(4-hy-droxy-phen-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate monohydrate. PMID:27920929
(+)-trans-Chlorido-{2-[(Rp)-2-(methyl-sulfan-yl)ferro-cen-yl]-2,5,6,7-tetra-hydro-pyrrolo-[1,2-c]imidazol-3-yl-idene}bis(tri-phenyl-phosphane-κP)palladium(II) hexa-fluorido-phosphate di-chloro-form disolvate. PMID:27920928
Synthesis and crystal structure of ((E)-{2-[(E)-(4-hy-droxynaphthalen-1-yl)methyl-idene]hydrazin-1-yl}(methyl-sulfan-yl)methyl-idene)azanium hydrogen sulfate monohydrate. PMID:27920927
Crystal structure of 6-(p-tol-yl)benzo[b]naphtho[2,3-d]thio-phene and of an ortho-rhom-bic polymorph of 7-phenyl-anthra[2,3-b]benzo[d]thio-phene. PMID:27920924
mer-Tri-chlorido-tris-(tetra-hydro-thio-phene-κS)iridium(III): preparation and comparison with other mer-tri-chlorido-tris-(tetra-hydro-thio-phene-κS)metal complexes. PMID:27920923
Crystal structure of bis-(η2-ethyl-ene)(η5-penta-methyl-cyclo-penta-dien-yl)cobalt. PMID:27920922
A two-dimensional CdII coordination polymer: poly[di-aqua-[μ3-5,6-bis-(pyridin-2-yl)pyrazine-2,3-di-carboxyl-ato-κ5O2:O3:O3,N4,N5]cadmium]. PMID:27920921
Crystal structure of bis-[trans-di-chlorido-bis(propane-1,3-di-amine-κ2N,N')chromium(III)] dichromate from synchrotron data. PMID:27920920
Two forms of (naphthalen-1-yl)boronic acid. PMID:27920918
Synthesis and crystal structure of tri-carbonyl-chlorido-{1-[(pyridin-2-yl-methyl-idene)amino]-adamantane}rhenium(I). PMID:27920916
Crystal structure of 4-[4-(eth-oxy-carbon-yl)piperazin-1-yl]benzoic acid. PMID:27920914
Crystal structure of aqua-tris-(isonicotinamide-κN)bis-(thio-cyanato-κN)cobalt(II) 2.5-hydrate. PMID:27920913
Crystal structure of methyl 3'-benzamido-4'-(4-meth-oxy-phen-yl)-1'-methyl-spiro-[indeno-[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxyl-ate. PMID:27920911
Crystal structure of methyl (E)-4-[2-(8-hy-droxy-quinolin-2-yl)vin-yl]benzoate. PMID:27920909
Crystal structure of hexa-aqua-nickel(II) bis-{5-bromo-7-[(2-hy-droxy-eth-yl)amino]-1-methyl-6-oxido-quinolin-1-ium-3-sulfonate} monohydrate. PMID:27920907
Crystal structure of 1-amino-2-oxo-2,5,6,7,8,9-hexa-hydro-1H-cyclo-hepta-[b]pyridine-3-carbo-nitrile. PMID:27920906
An unprecedented binuclear cadmium di-thio-carbamate adduct: bis-[μ2-N-(2-hydroxy-eth-yl)-N-iso-propyl-carbamodi-thio-ato-κ3S:S,S']bis-{[N-(2-hydroxy-eth-yl)-N-iso-propyl-carbamodi-thio-ato-κ2S,S'](3-{(1E)-[(E)-2-(pyridin-3-yl-methyl-idene)hydrazin-1-yl-idene]meth-yl}pyridine-κN)cadmium]} dihydrate. PMID:27920905
Crystal structure of 5-butyl-amino-3-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbaldehyde obtained from a microwave-assisted reaction using caesium carbonate as catalyst. PMID:27840734
Crystal structures of four co-crystals of (E)-1,2-di(pyridin-4-yl)ethene with 4-alk-oxy-benzoic acids: 4-meth-oxy-benzoic acid-(E)-1,2-di(pyridin-4-yl)ethene (2/1), 4-eth-oxy-benzoic acid-(E)-1,2-di(pyridin-4-yl)ethene (2/1), 4-n-propoxybenzoic acid-(E)-1,2-di(pyridin-4-yl)ethene (2/1) and 4-n-but-oxy-benzoic acid-(E)-1,2-di(pyridin-4-yl)ethene (2/1). PMID:27840733
Crystal structure determination as part of an undergraduate laboratory experiment: 1',3',3'-tri-methyl-spiro-[chromene-2,2'-indoline] and 1',3',3'-trimethyl-4-[(E)-(1,3,3-tri-methyl-indolin-2-yl-idene)meth-yl]spiro-[chroman-2,2'-indoline]. PMID:27840731
Channels with ordered water and bipyridine mol-ecules in the porous coordination polymer {[Cu(SiF6)(C10H8N2)2]·2C10N2H8·5H2O} n. PMID:27840730
Mechanochemical synthesis and crystal structure of a 1:2 co-crystal of 1,3,6,8-tetra-aza-tri-cyclo[4.3.1.13,8]undecane (TATU) and 4-chloro-3,5-dimethyl-phenol. PMID:27840729
Crystal structure of the 1:2 co-crystal of 1,3,6,8-tetra-aza-tri-cyclo-[4.3.1.13,8]undecane (TATU) and 4-chloro-phenol (1/2). PMID:27840728
Crystal structure of 9-(di-bromo-meth-yl)-1,1-di-fluoro-3,7-dimethyl-1H-[1,3,5,2]oxadi-aza-borinino[3,4-a][1,8]naphthyridin-11-ium-1-uide. PMID:27840726
Crystal structures of 2'-benzoyl-1'-(4-methyl-phenyl)-1,1',2,2',5',6',7',7a'-octa-hydro-spiro-[indole-3,3'-pyrrolizin]-2-one and 2'-(4-bromo-benzoyl)-1'-(2-chloro-phen-yl)-1,1',2,2',5',6',7',7a'-octa-hydro-spiro-[indole-3,3'-pyrrolizin]-2-one. PMID:27840725
Crystal structure of di-μ-chlorido-bis-[chlorido-bis-(1,2-dimethyl-5-nitro-1H-imidazole-κN3)copper(II)] acetonitrile disolvate. PMID:27840724
Crystal structure of 2,4-di-tert-butyl-6-(hy-droxy-methyl)-phenol. PMID:27840721
Crystal structure of N,N,N-tri-ethyl-hydroxyl-ammonium chloride. PMID:27840719
Crystal structure of 1-phenyl-imido-1-{6-[1-(phenyl-imino)-eth-yl]pyridin-2-yl}ethan-1-yl-κ3N,N',N'')iron(II). PMID:27840716
Crystal structures of 3,3'-bis-(hy-droxy-dimethylsilan-yl)azo-benzene and 4,4'-bis-(hy-droxy-dimethyl-silane)azo-benzene. PMID:27840715
Crystal structure of olivetolic acid: a natural product from Cetrelia sanguinea (Schaer.). PMID:27840714
Three phenanthroline-metal complexes with topologically similar but geometrically different conformations. PMID:27840713
Crystal structure of methyl 1-allyl-4-methyl-1H-benzo[c][1,2]thia-zine-3-carboxyl-ate 2,2-dioxide. PMID:27840711
Crystal and geometry-optimized structure, and Hirshfeld surface analysis of 1-(2-bromo-eth-yl)indoline-2,3-dione. PMID:27840710
Crystal structure of bis-(μ-4-nitro-benzoato-κ2O:O')bis-[bis-(4-methyl-pyridine-κN)(4-nitro-benzoato-κ2O,O')manganese(II)]. PMID:27840705
Crystal structures of 6-chloro-indan-1-one and 6-bromo-indan-1-one exhibit different inter-molecular packing inter-actions. PMID:27840702
Di-methyl-ammonium 2,4,5-tri-carb-oxy-benzoate: an example of the deca-rbonylation of N,N-di-methyl-formamide in the presence of a metal and a benzene-polycarb-oxy-lic acid. Is zirconium(IV) the Tsotsi? PMID:27840699
Halogen-bonded network of trinuclear copper(II) 4-iodo-pyrazolate complexes formed by mutual breakdown of chloro-form and nanojars. PMID:27840698
Empowering pharmacoinformatics by linked life science data. PMID:27830428
Crystal structure of N,N'-bis[2-((benzyl){[5-(di-methyl-amino)naph-tha-len-1-yl]sulfonyl}amino)ethyl]naphthalene-1,8:4,5-tetracarboximide 1,2-di-chloro-benzene tris-olvate. PMID:27746951
Synthesis and crystal structure of bis(1-{[(quinolin-8-yl)imino]methyl}pyrene-κ2N,N')silver(I) tri-fluoro-methane-sulfonate. PMID:27746949
Crystal structure of di-aqua-bis-(2-chloro-pyridine-κN)bis-(thio-cyanato-κN)nickel(II). PMID:27746948
Crystal structure of bis-(azido-κN)bis-(quinolin-8-amine-κ2N,N')iron(II). PMID:27746947
[N-Benzyl-N-(2-phenyl-eth-yl)di-thio-carbamato-κ2S,S']tri-phenyl-tin(IV) and [bis-(2-meth-oxy-eth-yl)di-thio-carbamato-κ2S,S']tri-phenyl-tin(IV): crystal structures and Hirshfeld surface analysis. PMID:27746946
Crystal structure of 2-chloro-1,3-(2,6-diiso-propyl-phen-yl)-4,5-dihydro-1H-imidazol-3-ium tetra-kis-(3,5-tri-fluoro-methyl-phen-yl)borate. PMID:27746944
Crystal structure, solvothermal synthesis, thermogravimetric studies and DFT calculations of a five-coordinate cobalt(II) compound based on the N,N-bis-(2-hy-droxy-eth-yl)glycine anion. PMID:27746942
The crystal structure of 6-(4-chloro-phen-yl)-2-(4-methyl-benz-yl)imidazo[2,1-b][1,3,4]thia-diazole-5-carbaldehyde. PMID:27746941
A non-solvated form of [(Z)-O-methyl-N-(2-methyl-phen-yl)-thio-carbamato-κS](tri-phenyl-phosphane-κP)gold(I): crystal structure and Hirshfeld surface analysis. PMID:27746938
Glycine zinc sulfate penta-hydrate: redetermination at 10 K from time-of-flight neutron Laue diffraction. PMID:27746937
Crystal structure and fluorescence properties of catena-poly[[(2,2'-bi-1H-imidazole-κ2N,N')cadmium]-di-μ-chlorido]. PMID:27746933
Crystal structure of cis-di-chlorido-(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ4N)chromium(III) (oxalato-κ2O1,O2)(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ4N)chromium(III) bis(perchlorate) from synchrotron data. PMID:27746932
Isotypic MnII and FeII binuclear complexes of the ligand 5,6-bis-(pyridin-2-yl)-pyrazine-2,3-di-carb-oxy-lic acid. PMID:27746931
Crystal structure of an aryl cyclo-hexyl nona-noid, an anti-proliferative mol-ecule isolated from the spice Myristica malabarica. PMID:27746930
Synthesis and crystal structure of 4-(2-ammonio-eth-yl)morpholin-4-ium di-chlorido-diiodido-cadmate/chlorido-tri-iodido-cadmate (0.90/0.10). PMID:27746929
Crystal structure of di-chlorido-{2-methyl-2-[(pyridin-2-ylmeth-yl)amino]-propan-1-ol-κ3N,N',O}copper(II) from synchrotron data. PMID:27746928
Crystal structure of a second polymorph of tricarbon-yl(N-methyl-pyridine-2-carboxamide-κ2N1,O)(thio-cyanato-κN)rhenium(I). PMID:27746925
Crystal structures of 2-acetyl-4-ethynylphenol and 2-acetyl-4-(3-hy-droxy-3-methylbut-1-yn-1-yl)phenol. PMID:27746920
Crystal structure of 9,9'-{(1E,1'E)-[1,4-phenyl-enebis(aza-nylyl-idene)]bis-(methanylyl-idene)}bis-(2,3,6,7-tetra-hydro-1H,5H-pyrido[3,2,1-ij]quinolin-8-ol). PMID:27746919
Flexible ferroelectric organic crystals. PMID:27734829
Structure of the Reduced Copper Active Site in Preprocessed Galactose Oxidase: Ligand Tuning for One-Electron O2 Activation in Cofactor Biogenesis. PMID:27626829
Accelerated structure-based design of chemically diverse allosteric modulators of a muscarinic G protein-coupled receptor. PMID:27601651
Two polymorphs of trans-[3-(3-nitro-phen-yl)oxiran-2-yl](phen-yl)methanone. PMID:27555962
Crystal structure of non-centrosymmetric bis-(4-meth-oxy-benzyl-ammonium) tetra-chlorido-zincate. PMID:27555961
Crystal structure of bis-(N,N,N',N'-tetra-methyl-guanidinium) tetra-chlorido-cuprate(II). PMID:27555960
Crystal structure of di-aqua-bis-(7-di-ethyl-amino-3-formyl-2-oxo-2H-chromen-4-olato-κ(2) O (3),O (4))zinc(II) dimethyl sulfoxide disolvate. PMID:27555957
N'-[(1E)-(5-Nitro-furan-2-yl)methyl-idene]thio-phene-2-carbohydrazide: crystal structure and Hirshfeld surface analysis. PMID:27555956
Crystal structure of 4-methyl-2,6,7-trioxa-1-phosphabi-cyclo-[2.2.2]octa-ne. PMID:27555955
Crystal structure of chlorido-[trans-1-(di-phenyl-phosphane-thioyl-κS)-2-(di-phenyl-phosphano-yl)ethene]gold(I) di-chloro-methane hemisolvate. PMID:27555951
Crystal structures of (E)-N'-(2-hy-droxy-5-methyl-benzyl-idene)isonicotinohydrazide and (E)-N'-(5-fluoro-2-hy-droxy-benzyl-idene)isonicotinohydrazide. PMID:27555945
Weak inter-actions in the crystal structures of two indole derivatives. PMID:27555941
Crystal structure of (E)-2-[(2-bromopyridin-3-yl)methyl-idene]-6-meth-oxy-3,4-di-hydro-naphthalen-1(2H)-one and 3-[(E)-(6-meth-oxy-1-oxo-1,2,3,4-tetra-hydro-naphthalen-2-ylidene)meth-yl]pyridin-2(1H)-one. PMID:27555939
Crystal structure of ethyl 4-[(E)-(4-hy-droxy-3-meth-oxy-benzyl-idene)amino]-benzoate: a p-hy-droxy Schiff base. PMID:27555938
Crystal structure of dimethyl 3,4,5,6-tetra-phenyl-cyclo-hexa-3,5-diene-1,2-di-carboxyl-ate. PMID:27555937
Disodium hydrogen citrate sesquihydrate, Na2HC6H5O7(H2O)1.5. PMID:27555936
Crystal structure of 2-(4-acetyl-anilino)-2-oxoethyl 3-(4-hy-droxy-phen-yl)propionate. PMID:27555934
Crystal structures of three 6-substituted coumarin-3-carboxamide derivatives. PMID:27555933
Crystal structure of bis-(isonicotinamide-κN (1))bis-(thio-cyanato-κN)zinc. PMID:27555932
Crystal structures of organoplatinum complexes containing alkyl-eugenoxyacetate and p-chloro-aniline. PMID:27555930
Crystal structure of bis-{4-bromo-2-[(carb-amim-id-amido-imino)-meth-yl]phenolato-κ(3) N,N',O}cobalt(III) nitrate di-methyl-formamide monosolvate. PMID:27555929
Crystal structure of hexa-kis-(dimethyl sulfoxide-κO)manganese(II) diiodide. PMID:27555928
Crystallographic and spectroscopic characterization of (R)-O-acetyl-mandelic acid. PMID:27555927
Crystal structure of poly[N,N-diethyl-2-hy-droxy-ethan-1-aminium [μ3-cyanido-κ(3) C:C:N-di-μ-cyanido-κ(4) C:N-dicuprate(I)]]. PMID:27555925
The Hexahistidine Motif of Host-Defense Protein Human Calprotectin Contributes to Zinc Withholding and Its Functional Versatility. PMID:27541598
Zwitterionic 4-bromo-6-meth-oxy-2-{[tris-(hy-droxy-meth-yl)methyl]-iminiumyl-meth-yl}phenolate: crystal structure and Hirshfeld surface analysis. PMID:27536419
Crystal structure of 5-[(4-carb-oxy-benz-yl)-oxy]isophthalic acid. PMID:27536418
Isotypic one-dimensional coordination polymers: catena-poly[[di-chlorido-cadmium]-μ-5,6-bis-(pyridin-2-yl)pyrazine-2,3-di-carboxyl-ato-κ(2) N (5):N (6)] and catena-poly[[di-chlorido-mercury(II)]-μ-5,6-bis-(pyridin-2-yl)pyrazine-2,3-di-carboxyl-ato-κ(2) N (5):N (6)]. PMID:27536417
Different cation-protonation patterns in mol-ecular salts of unsymmetrical dimethyhydrazine: C2H9N2·Br and C2H9N2·H2PO3. PMID:27536415
Crystal structure of bergapten: a photomutagenic and photobiologically active furan-ocoumarin. PMID:27536412
Crystal structure of ammonium/potassium trans-bis-(N-methyl-iminodi-acetato-κ(3) O,N,O')chromate(III) from synchrotron data. PMID:27536411
Crystal structure of glycidamide: the mutagenic and genotoxic metabolite of acryl-amide. PMID:27536408
Crystal structures of 2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]-N-(3-nitro-phen-yl)acetamide monohydrate and N-(2-chloro-phen-yl)-2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]acetamide. PMID:27536406
Crystal structure of (1S,3R,8R,9R)-2,2-di-chloro-3,7,7-tri-methyl-10-methylenetri-cyclo-[6.4.0.0(1,3)]dodecan-9-ol. PMID:27536404
Crystal structure of anhydrous tripotassium citrate from laboratory X-ray powder diffraction data and DFT comparison. PMID:27536403
Crystal structure of 6,7-dihy-droxy-6,7-di-hydro-3H-imidazo[1,2-a]purin-9(5H)-one. PMID:27536400
Distinct coordination geometries in bis-[N,N-bis-(2-meth-oxy-eth-yl)di-thio-carbamato-κ(2) S,S']di-phenyltin(IV) and bis-[N-(2-meth-oxy-eth-yl)-N-methyl-dithio-carbamato-κ(2) S,S']di-phenyl-tin(IV): crystal structures and Hirshfeld surface analysis. PMID:27536397
6-Methyl-2-oxo-N-(quinolin-6-yl)-2H-chromene-3-carboxamide: crystal structure and Hirshfeld surface analysis. PMID:27536395
Crystal structure of 2-methyl-1H-imidazol-3-ium hydrogen oxalate dihydrate. PMID:27536393
Crystal structures of a copper(II) and the isotypic nickel(II) and palladium(II) complexes of the ligand (E)-1-[(2,4,6-tri-bromo-phen-yl)diazen-yl]naphthalen-2-ol. PMID:27536389
[μ2-trans-1,2-Bis-(pyridin-4-yl)ethene-κ(2) N:N']bis-{[1,2-bis-(pyridin-4-yl)ethene-κN]bis-[N-(2-hydroxy-eth-yl)-N-iso-propyl-dithio-carbamato-κ(2) S,S']cadmium} aceto-nitrile tetra-solvate: crystal structure and Hirshfeld surface analysis. PMID:27536388
Crystal structure of tetra-kis-(isonicotinamide-κN)bis-(thio-cyanato-κN)cobalt(II)-isonicotinamide-ethanol (1/2/1). PMID:27536386
A monoclinic polymorph of [(Z)-N-(3-chloro-phen-yl)-O-methyl-thio-carbamato-κS](tri-phenyl-phosphane-κP)gold(I): crystal structure and Hirshfeld surface analysis. PMID:27536384
Sulfate-bridged dimeric trinuclear copper(II)-pyrazolate complex with three different terminal ligands. PMID:27536383
Generation of crystal structures using known crystal structures as analogues. PMID:27484374
Report on the sixth blind test of organic crystal structure prediction methods. PMID:27484368
Getting the most out of PubChem for virtual screening. PMID:27454129
A kryptoracemic salt: 2-{[2,8-bis-(tri-fluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium (+)-3,3,3-tri-fluoro-2-meth-oxy-2-phenyl-propanoate. PMID:27308063
Hydrogen bonding in the crystal structure of the molecular salt of pyrazole-pyrazolium picrate. PMID:27308060
Crystal structure of bis-(2-methyl-1H-imidazol-3-ium) μ-oxalato-bis-[n-butyl-tri-chlorido-stannate(IV)]. PMID:27308059
A second polymorph of sodium di-hydrogen citrate, NaH2C6H5O7: structure solution from powder diffraction data and DFT comparison. PMID:27308058
(2Z)-3-Hy-droxy-1-(pyridin-2-yl)-3-(pyridin-3-yl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis. PMID:27308057
Ring-strain release in neutral and dicationic 7,8,17,18-tetra-bromo-5,10,15,20-tetra-phenyl-porphyrin: crystal structures of C44H26Br4N4 and C44H28Br4N4 (2+)·2ClO4 (-)·3CH2Cl2. PMID:27308051
Crystal structures of 3-fluoro-N-[2-(tri-fluoro-meth-yl)phen-yl]benzamide, 3-bromo-N-[2-(tri-fluoro-meth-yl)phen-yl]benzamide and 3-iodo-N-[2-(tri-fluoro-meth-yl)phen-yl]benzamide. PMID:27308050
Crystal structure of 1,3-bis-(1H-benzotriazol-1-yl-meth-yl)benzene. PMID:27308049
12-(3,4,5-Tri-meth-oxy-phen-yl)-2,3,4,12-tetra-hydro-1H-5-oxa-tetra-phen-1-one: crystal structure and Hirshfeld surface analysis. PMID:27308048
Crystal structure of [tris-(pyridin-2-ylmeth-yl)amine-κ(4) N]copper(II) bromide. PMID:27308046
Crystal structures of (E)-3-(furan-2-yl)-2-phenyl-N-tosyl-acryl-amide and (E)-3-phenyl-2-(m-tol-yl)-N-tosyl-acryl-amide. PMID:27308045
Trisodium citrate, Na3(C6H5O7). PMID:27308044
Crystal structure of phenyl 2,4,5-tri-chloro-benzene-sulfonate. PMID:27308043
Crystal structure of bis-[μ-2-(diiso-propyl-phosphor-yl)propan-2-olato-κ(3) O (1),O (2):O (1)]bis-[chlorido-oxidovanadium(IV)]. PMID:27308042
Crystal structure of the inverse crown ether tetra-kis-[μ2-bis-(tri-methyl-sil-yl)amido]-μ4-oxido-dicobalt(II)disodium, [Co2Na2{μ2-N(SiMe3)2}4](μ4-O). PMID:27308041
Hydrogen-bonded network in the salt 4-methyl-1H-imidazol-3-ium picrate. PMID:27308039
Crystal structure of poly[bis-(ammonium) [bis-(μ4-benzene-1,3,5-tri-carboxyl-ato)dizincate] 1-methyl-pyrrolidin-2-one disolvate]. PMID:27308037
Crystal structure of (+)-N-[(1R,5S,6S,9S)-5-hydroxy-methyl-3,3,9-trimethyl-8-oxo-2,4,7-trioxabi-cyclo-[4.3.0]nonan-9-yl]acetamide. PMID:27308035
Crystal structure and hydrogen bonding in the water-stabilized proton-transfer salt brucinium 4-amino-phenyl-arsonate tetra-hydrate. PMID:27308034
Crystal structure of 3-benzamido-1-(4-nitro-benz-yl)quinolinium tri-fluoro-methane-sulfonate. PMID:27308033
Synthesis, FT-IR characterization and crystal structure of aqua-(5,10,15,20-tetra-phenyl-porphyrinato-κ(4) N)manganese(III) tri-fluoro-methane-sulfonate. PMID:27308027
Crystal structure of bis-(ethyl-enedi-thio)-tetra-thia-fulvalenium μ2-acetato-bis-[tri-bromido-rhenate(III)] 1,1,2-tri-chloro-ethane hemisolvate. PMID:27308025
Crystal structure of (1S,3R,8R,10S)-2,2-di-chloro-10-hy-droxy-3,7,7,10-tetra-methyl-tri-cyclo-[6.4.0.0(1,3)]dodecan-9-one. PMID:27308024
Different N-H⋯π inter-actions in two indole derivatives. PMID:27308022
Crystal structure of Brinzolamide: a carbonic anhydrase inhibitor. PMID:27308020
Crystal structures of three 3,4,5-tri-meth-oxy-benzamide-based derivatives. PMID:27308017
Crystal structure of tris-(trans-1,2-cyclo-hexa-ne-diamine-κ(2) N,N')chromium(III) tetra-chlorido-zincate chloride trihydrate from synchrotron data. PMID:27308016
Crystal structure of 26-(4-methyl-phen-yl)-8,11,14,17-tetra-oxa-28-aza-tetra-cyclo[22.3.1.0(2,7).0(18,23)]hexa-cosa-2,4,6,18(23),19,21,24(1),25,27-nona-ene. PMID:27308014
The Cambridge Structural Database: a quarter of a million crystal structures and rising PubMed citations: 1392.

1392 articles citing: The Cambridge Structural Database: a quarter of a million crystal structures and rising

Ambiguous structure determination from powder data: four different structural models of 4,11-di-fluoro-quinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D. PMID:35844476
Structural and Biofunctional Insights into the Cyclo(Pro-Pro-Phe-Phe-) Scaffold from Experimental and In Silico Studies: Melanoma and Beyond. PMID:35806175
Isolable acetylene complexes of copper and silver. PMID:35799825
Dinuclear Fluoride Single-Bridged Lanthanoid Complexes as Molecule Magnets: Unprecedented Coupling Constant in a Fluoride-Bridged Gadolinium Compound. PMID:35737854
Optical Resolution of Two Pharmaceutical Bases with Various Uses of Tartaric Acid Derivatives and Their Sodium Salts: Racemic Ephedrine and Chloramphenicol Base. PMID:35630614
Synthesis and Structural Study of Amidrazone Derived Pyrrole-2,5-Dione Derivatives: Potential Anti-Inflammatory Agents. PMID:35566243
Anticancer activities of a β-amino alcohol ligand and nanoparticles of its copper(ii) and zinc(ii) complexes evaluated by experimental and theoretical methods. PMID:35548400
A vanillin-based copper(ii) metal complex with a DNA-mediated apoptotic activity. PMID:35540529
Boosting the performance of broccoli-like Ni-triazole frameworks through a CNTs conductive-matrix. PMID:35530061
Decorated single-enantiomer phosphoramide-based silica/magnetic nanocomposites for direct enantioseparation. PMID:35529218
New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 2. Linear-scaling computational algorithms and parallelization. PMID:35529131
The (CF3C(O)NH)(C6H5CH2NH)2P(O) phosphoric triamide as a novel carrier with excellent efficiency for Cu(ii) in a liquid membrane transport system. PMID:35517695
Effective methods for the synthesis of hydrazones, quinazolines, and Schiff bases: reaction monitoring using a chemometric approach. PMID:35517547
Identifying misbonded atoms in the 2019 CoRE metal-organic framework database. PMID:35515793
Exploring intermolecular contacts in multi-substituted benzaldehyde derivatives: X-ray, Hirshfeld surface and lattice energy analyses. PMID:35496923
Synthesis, structure and in vitro antiproliferative effects of alkyne-linked 1,2,4-thiadiazole hybrids including erlotinib- and ferrocene-containing derivatives. PMID:35478544
Discovery of MurA Inhibitors as Novel Antimicrobials through an Integrated Computational and Experimental Approach. PMID:35453279
Exploring Photoswitchable Properties of Two Nitro Nickel(II) Complexes with (N,N,O)-Donor Ligands and Their Copper(II) Analogues. PMID:35430817
Study of the Addition Mechanism of 1H-Indazole and Its 4-, 5-, 6-, and 7-Nitro Derivatives to Formaldehyde in Aqueous Hydrochloric Acid Solutions. PMID:35405072
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field. PMID:35362975
High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants. PMID:35353527
In Vitro Biological Evaluation of Aprepitant Based 177Lu-Radioconjugates. PMID:35335981
Syntheses Based on 3,4α-Epoxy-1,5,7α,6β(H)-guai-10(14),11(13)-dien-6,12-olide. PMID:35335225
MOFSimplify, machine learning models with extracted stability data of three thousand metal-organic frameworks. PMID:35277533
Bis-Phosphaketenes LM(PCO)2 (M=Ga, In): A New Class of Reactive Group 13 Metal-Phosphorus Compounds. PMID:35226777
Theoretical Study of the Geometry of Dibenzoazepine Analogues. PMID:35164062
Bismuth(III) Forms Exceptionally Strong Complexes with Natural Organic Matter. PMID:35129969
Accurate Prediction of Inhibitor Binding to HIV-1 Protease Using CANDOCK. PMID:35111726
Cocrystal Construction Between Rosuvastatin Calcium and L-asparagine with Enhanced Solubility and Dissolution Rate. PMID:34979738
Crystal structure of 9-amino-acridinium chloride N,N-di-methyl-formamide monosolvate. PMID:34925903
Combined Pharmacophore and Grid-Independent Molecular Descriptors (GRIND) Analysis to Probe 3D Features of Inositol 1,4,5-Trisphosphate Receptor (IP3R) Inhibitors in Cancer. PMID:34884798
Synthesis, Characterization, and Intrinsic Dissolution Studies of Drug-Drug Eutectic Solid Forms of Metformin Hydrochloride and Thiazide Diuretics. PMID:34834341
Synthesis, structure and bonding nature of heavy dipnictene radical anions. PMID:34760185
A New Dimeric Copper(II) Complex of Hexyl Bis(pyrazolyl)acetate Ligand as an Efficient Catalyst for Allylic Oxidations. PMID:34684852
Revision and Extension of a Generally Applicable Group-Additivity Method for the Calculation of the Standard Heat of Combustion and Formation of Organic Molecules. PMID:34684682
Spin-Phonon Coupling and Slow-Magnetic Relaxation in Pristine Ferrocenium. PMID:34582589
Recent advances in simulating gas permeation through MOF membranes. PMID:34458845
Physically inspired deep learning of molecular excitations and photoemission spectra. PMID:34447563
Towards the object-oriented design of active hydrogen evolution catalysts on single-atom alloys. PMID:34447556
Metal Exchange Boosts the CO2 Selectivity of Metal Organic Frameworks Having Zn-Oxide Nodes. PMID:34413923
Ab Initio Machine Learning in Chemical Compound Space. PMID:34387476
Peptide bond planarity constrains hydrogen bond geometry and influences secondary structure conformations. PMID:34382009
On the Potentiality of X-T-X3 Compounds (T = C, Si, and Ge, and X = F, Cl, and Br) as Tetrel- and Halogen-Bond Donors. PMID:34337270
Ab initio investigation of nonlinear optical, electronic, and thermodynamic properties of BEDT-TTF molecule: doping with boron. PMID:34296006
Crystal Structure, Spectroscopic Characterization, Antioxidant and Cytotoxic Activity of New Mg(II) and Mn(II)/Na(I) Complexes of Isoferulic Acid. PMID:34208366
Analyzing Discrepancies in Chemical-Shift Predictions of Solid Pyridinium Fumarates. PMID:34202841
High blocking temperatures for DyScS endohedral fullerene single-molecule magnets. PMID:34094494
The First Insight Into the Supramolecular System of D,L-α-Difluoromethylornithine: A New Antiviral Perspective. PMID:34055746
Molecular, Solid-State and Surface Structures of the Conformational Polymorphic Forms of Ritonavir in Relation to their Physicochemical Properties. PMID:34009625
Recent developments in epigenetic cancer therapeutics: clinical advancement and emerging trends. PMID:33840388
Influence of Complexation of Thiosemicarbazone Derivatives with Cu (II) Ions on Their Antitumor Activity against Melanoma Cells. PMID:33803618
Antimicrobial Activity of Pyrazinamide Coordination Frameworks Synthesized by Mechanochemistry. PMID:33800635
Ab initio determination of crystal stability of di-p-tolyl disulfide. PMID:33782489
Metrical Oxidation States of 1,4-Diazadiene-Derived Ligands. PMID:33587616
Efficient Amino Acid Conformer Search with Bayesian Optimization. PMID:33577313
An unprecedented insight into the catalytic mechanism of copper nitrite reductase from atomic-resolution and damage-free structures. PMID:33523860
Membrane Exporters of Fluoride Ion. PMID:33492991
Effect of Substitution of Hydrogen Atoms in the Molecules of Anthrone and Anthraquinone. PMID:33477805
Effect of Metal-Organic Framework (MOF) Database Selection on the Assessment of Gas Storage and Separation Potentials of MOFs. PMID:33443312
3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal. PMID:33431059
Crystalline Peroxosolvates: Nature of the Coformer, Hydrogen-Bonded Networks and Clusters, Intermolecular Interactions. PMID:33374602
BCL::Conf: Improved Open-Source Knowledge-Based Conformation Sampling Using the Crystallography Open Database. PMID:33351632
9,10-Anthraquinones Disubstituted with Linear Alkoxy Groups: Spectroscopy, Electrochemistry, and Peculiarities of Their 2D and 3D Supramolecular Organizations. PMID:33271019
DFT and IsoStar Analyses to Assess the Utility of σ- and π-Hole Interactions for Crystal Engineering. PMID:33241585
Novel Papaverine Metal Complexes with Potential Anticancer Activities. PMID:33233775
Photocrystallographic and spectroscopic studies of a model (N,N,O)-donor square-planar nickel(II) nitro complex: in search of high-conversion and stable photoswitchable materials. PMID:33209329
Novel Positive Allosteric Modulators of µ Opioid Receptor-Insight from In Silico and In Vivo Studies. PMID:33187107
Factors Affecting the Nonsolvent-Induced Phase Separation of Cellulose from Ionic Liquid-Based Solutions. PMID:33134694
Design and synthesis of coumarin-triazole hybrids: biocompatible anti-diabetic agents, in silico molecular docking and ADME screening. PMID:33102875
On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model. PMID:32939284
Unconventional Type III Halogen···Halogen Interactions: A Quantum Mechanical Elucidation of σ-Hole···σ-Hole and Di-σ-Hole Interactions. PMID:32905309
Minimizing Polymorphic Risk through Cooperative Computational and Experimental Exploration. PMID:32897065
Radiochemical Synthesis and Evaluation of Novel Radioconjugates of Neurokinin 1 Receptor Antagonist Aprepitant Dedicated for NK1R-Positive Tumors. PMID:32824729
Do New MOFs Perform Better for CO2 Capture and H2 Purification? Computational Screening of the Updated MOF Database. PMID:32818375
The Grapefruit Effect: Interaction between Cytochrome P450 and Coumarin Food Components, Bergamottin, Fraxidin and Osthole. X-ray Crystal Structure and DFT Studies. PMID:32664320
EXAFS Study on the Coordination Chemistry of the Solvated Copper(II) Ion in a Series of Oxygen Donor Solvents. PMID:32614569
Graphene Oxide Protected Copper Benzene-1,3,5-Tricarboxylate for Clean Energy Gas Adsorption. PMID:32560460
Radiation-resistant metal-organic framework enables efficient separation of krypton fission gas from spent nuclear fuel. PMID:32555193
The Lisbon Supramolecular Green Story: Mechanochemistry towards New Forms of Pharmaceuticals. PMID:32545242
1,2,4-Triazine Sulfonamides: Synthesis by Sulfenamide Intermediates, In Vitro Anticancer Screening, Structural Characterization, and Molecular Docking Study. PMID:32429377
Hydrogen vs. Halogen Bonds in 1-Halo-Closo-Carboranes. PMID:32392865
Structure-mining: screening structure models by automated fitting to the atomic pair distribution function over large numbers of models. PMID:32356790
Relation Between Crystal Structures of Precursors and Final Products: Example of Vitamin D Intermediates. PMID:32295313
Crystal structure of a new phen-yl(morpholino)methane-thione derivative: 4-[(morpholin-4-yl)carbothioyl]benzoic acid. PMID:32280508
Probing Hydrogen-Bonding Properties of a Negatively Charged MoS2 Monolayer by Powder X-ray Diffraction and Density Functional Theory Calculations. PMID:32274465
Unlocking the Effect of H2O on CO2 Separation Performance of Promising MOFs Using Atomically Detailed Simulations. PMID:32201455
A Supramolecular Approach to Structure-Based Design with A Focus on Synthons Hierarchy in Ornithine-Derived Ligands: Review, Synthesis, Experimental and in Silico Studies. PMID:32138329
Orthogonal Coordination Chemistry of PTA toward Ru(II) and Zn(II) (PTA = 1,3,5-Triaza-7-phosphaadamantane) for the Construction of 1D and 2D Metal-Mediated Porphyrin Networks. PMID:32100542
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules. PMID:32071311
Mercury 4.0: from visualization to analysis, design and prediction. PMID:32047413
Tricoordinate Coinage Metal Complexes with a Redox-Active Tris-(Ferrocenyl)triazine Backbone Feature Triazine-Metal Interactions. PMID:32022973
Conformational analysis of macrocycles: comparing general and specialized methods. PMID:31965404
Design, synthesis and evaluation of belinostat analogs as histone deacetylase inhibitors. PMID:31702394
Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks. PMID:31681834
A Novel Heterocyclic System Based on Natural Epoxyalantolactone. PMID:31632949
The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation. PMID:31579352
Synthesis, Crystal Structures, and Spectroscopic Characterization of Bis-aldehyde Monomers and Their Electrically Conductive Pristine Polyazomethines. PMID:31540265
Intermolecular Non-Covalent Carbon-Bonding Interactions with Methyl Groups: A CSD, PDB and DFT Study. PMID:31527496
Crystal Structures, Photoluminescence, and Magnetism of Two Novel Transition-Metal Complex Cocrystals with Three-Dimensional H-Bonding Organic Framework or Alternating Noncovalent Anionic and Cationic Layers. PMID:31460338
Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling. PMID:31459950
Synthesis and Catalytic Applications of a Triptycene-Based Monophosphine Ligand for Palladium-Mediated Organic Transformations. PMID:31457552
Drude Polarizable Force Field Parametrization of Carboxylate and N-Acetyl Amine Carbohydrate Derivatives. PMID:31411469
Synthesis, characterization, and crystal structure of aqua-bis-(4,4'-dimeth-oxy-2,2'-bi-pyridine)[μ-(2R,3R)-tartrato(4-)]dicopper(II) octa-hydrate. PMID:31392006
Photophysical Properties and Photobiological Activities of Ruthenium(II) Complexes Bearing π-Expansive Cyclometalating Ligands with Thienyl Groups. PMID:31386351
Exploring Wells-Dawson Clusters Associated With the Small Ribosomal Subunit. PMID:31334216
Formation of a highly dense tetra-rhenium cluster in a protein crystal and its implications in medical imaging. PMID:31316813
Understanding the unexpected effect of frequency on the kinetics of a covalent reaction under ball-milling conditions. PMID:31293670
New structures of hydronium cation clusters. PMID:31186625
Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution. PMID:31161265
Large-Scale Computational Screening of Metal Organic Framework (MOF) Membranes and MOF-Based Polymer Membranes for H2/N2 Separations. PMID:31157127
Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations. PMID:31119005
Bayesian optimization for conformer generation. PMID:31115707
Towards A New Approach for the Description of Cyclo⁻2,4-Dihydroxybenzoate, A Substance Which Effectively Mimics Zearalenone in Imprinted Polymers Designed for Analyzing Selected Mycotoxins in Urine. PMID:30934909
Butoxy Mansonone G Inhibits STAT3 and Akt Signaling Pathways in Non-Small Cell Lung Cancers: Combined Experimental and Theoretical Investigations. PMID:30925736
Utilizing Hirshfeld surface calculations, non-covalent inter-action (NCI) plots and the calculation of inter-action energies in the analysis of mol-ecular packing. PMID:30867939
Knowledge discovery through chemical space networks: the case of organic electronics. PMID:30847684
Eigencages: Learning a Latent Space of Porous Cage Molecules. PMID:30648150
Polarizable force field for RNA based on the classical drude oscillator. PMID:30515902
Metal-organic framework glasses with permanent accessible porosity. PMID:30487589
Heteroatom Substitution at Amide Nitrogen-Resonance Reduction and HERON Reactions of Anomeric Amides. PMID:30384496
Dihydrogen contacts observed by through-space indirect NMR coupling. PMID:30319744
Pyridyl thiosemicarbazide: synthesis, crystal structure, DFT/B3LYP, molecular docking studies and its biological investigations. PMID:30269227
A Comprehensive In Silico Method to Study the QSTR of the Aconitine Alkaloids for Designing Novel Drugs. PMID:30231506
Chiral bisoxazoline ligands designed to stabilize bimetallic complexes. PMID:30202454
High-Throughput Screening of MOF Adsorbents and Membranes for H2 Purification and CO2 Capture. PMID:30193065
Steric control of redox events in organo-uranium chemistry: synthesis and characterisation of U(v) oxo and nitrido complexes. PMID:30155110
(Chalcogen)semicarbazones and their cobalt complexes differentiate HL-60 myeloid leukaemia cells and are cytotoxic towards tumor cell lines. PMID:30108695
Synthesis of unsymmetrical disulfanes bearing 1,2,4-triazine scaffold and their in vitro screening towards anti-breast cancer activity. PMID:30100632
Computational Screening of Metal-Organic Frameworks for Membrane-Based CO2/N2/H2O Separations: Best Materials for Flue Gas Separation. PMID:30093931
Crystal engineering of a family of hybrid ultramicroporous materials based upon interpenetration and dichromate linkers. PMID:30034686
Computer simulations of 4240 MOF membranes for H2/CH4 separations: insights into structure-performance relations. PMID:30009024
Crystal structure and Hirshfeld surface analysis of a pyridiniminium bromide salt: 1-[2-(adamantan-1-yl)-2-oxoeth-yl]pyridin-4-iminium bromide. PMID:30002910
Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA. PMID:29971231
Synthesis, biological evaluation, and molecular modelling studies of potent human neutrophil elastase (HNE) inhibitors. PMID:29969929
Solid-State Insight Into the Action of a Pharmaceutical Solvate: Structural, Thermal, and Dissolution Analysis of Indinavir Sulfate Ethanolate. PMID:29960024
Synthesis, spectroscopic and Hirshfeld surface analysis and fluorescence studies of (2E,2'E)-3,3'-(1,4-phenyl-ene)bis-[1-(4-hy-droxy-phen-yl)prop-2-en-1-one] N,N-di-methyl-formamide disolvate. PMID:29951241
Cyclometalated Ruthenium(II) Complexes Derived from α-Oligothiophenes as Highly Selective Cytotoxic or Photocytotoxic Agents. PMID:29927243
Encapsulation of an organometallic cationic catalyst by direct exchange into an anionic MOF. PMID:29899929
A flexible iron(ii) complex in which zero-field splitting is resistant to structural variation. PMID:29861991
Hydrolysis of Methionine- and Histidine-Containing Peptides Promoted by Dinuclear Platinum(II) Complexes with Benzodiazines as Bridging Ligands: Influence of Ligand Structure on the Catalytic Ability of Platinum(II) Complexes. PMID:29853829
Organoruthenium(II) Complexes Ameliorates Oxidative Stress and Impedes the Age Associated Deterioration in Caenorhabditis elegans through JNK-1/DAF-16 Signalling. PMID:29769649
An overview of eight- and nine-coordinate N-donor solvated lanthanoid(III) and actinoid(III) ions. PMID:29725153
Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening. PMID:29722965
Quantification of photoinduced bending of dynamic molecular crystals: from macroscopic strain to kinetic constants and activation energies. PMID:29719705
CHARMM Drude Polarizable Force Field for Glycosidic Linkages Involving Pyranoses and Furanoses. PMID:29694037
Intermolecular interaction as a direct measure of water solubility advantage of meloxicam cocrystalized with carboxylic acids. PMID:29680958
Structure of Methanol Solvated Iodozinc(II) Complexes in Solution. PMID:29606778
Rapid assessment of conformational preferences in biaryl and aryl carbonyl fragments. PMID:29538410
Effects of Force Field Selection on the Computational Ranking of MOFs for CO2 Separations. PMID:29503503
Liquid phase synthesis of aromatic poly(azomethine)s, their physicochemical properties, and measurement of ex situ electrical conductivity of pelletized powdered samples. PMID:29491781
Evaluating the Energetic Driving Force for Cocrystal Formation. PMID:29445316
Reliable Mechanochemistry: Protocols for Reproducible Outcomes of Neat and Liquid Assisted Ball-mill Grinding Experiments. PMID:29443036
High-Throughput Computational Screening of the Metal Organic Framework Database for CH4/H2 Separations. PMID:29313343
Molecular simulations of MOF membranes for separation of ethane/ethene and ethane/methane mixtures. PMID:29308193
Impact of Homologous Resistance Mutations from Pathogenic Yeast on Saccharomyces cerevisiae Lanosterol 14α-Demethylase. PMID:29263059
Crystal structure of the human carbonic anhydrase II adduct with 1-(4-sulfamoylphenyl-ethyl)-2,4,6-triphenylpyridinium perchlorate, a membrane-impermeant, isoform selective inhibitor. PMID:29199489
SuperDRUG2: a one stop resource for approved/marketed drugs. PMID:29140469
Discovering the stacking landscape of a pyridine-pyridine system. PMID:29124340
MolProbity: More and better reference data for improved all-atom structure validation. PMID:29067766
Auranofin, Et3PAuCl, and Et3PAuI Are Highly Cytotoxic on Colorectal Cancer Cells: A Chemical and Biological Study. PMID:29057040
A novel dihydrocoumarin under experimental and theoretical characterization. PMID:29044437
Hydrogen bonding vs. halogen bonding: the solvent decides. PMID:28970918
Design of Selective Benzoxazepin PI3Kδ Inhibitors Through Control of Dihedral Angles. PMID:28947940
Near-Infrared Fluorescence of Silicon Phthalocyanine Carboxylate Esters. PMID:28947759
Association of aescin with β- and γ-cyclodextrins studied by DFT calculations and spectroscopic methods. PMID:28890859
Effects of Ligand Halogenation on the Electron Localization, Geometry and Spin State of Low-Coordinate (β-Diketiminato)iron Complexes. PMID:28835739
New Tricks of the Trade for Crystal Structure Refinement. PMID:28776014
Magnetic Anisotropy and Field-induced Slow Relaxation of Magnetization in Tetracoordinate CoII Compound [Co(CH₃-im)₂Cl₂]. PMID:28772606
Stereoelectronic source of the anomalous stability of bis-peroxides. PMID:28757970
Insights into the binding mode of sulphamates and sulphamides to hCA II: crystallographic studies and binding free energy calculations. PMID:28738704
Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic Lipids. PMID:28731702
A Simple Representation of Three-Dimensional Molecular Structure. PMID:28731335
Noncovalent Halogen Bonding as a Mechanism for Gas-Phase Clustering. PMID:28717931
NMR and DFT investigations of structure of colchicine in various solvents including density functional theory calculations. PMID:28717218
4-Fluoroprolines: Conformational Analysis and Effects on the Stability and Folding of Peptides and Proteins. PMID:28690684
Computational and Experimental Characterization of Five Crystal Forms of Thymine: Packing Polymorphism, Polytypism/Disorder and Stoichiometric 0.8-Hydrate. PMID:28663717
Structural and spectroscopic studies of a rare non-oxido V(v) complex crystallized from aqueous solution. PMID:28660055
4-Aminoquinaldine monohydrate polymorphism: Prediction and impurity aided discovery of a difficult to access stable form. PMID:28649176
Extension and validation of the GLYCAM force field parameters for modeling glycosaminoglycans. PMID:28603292
Anti-Mycobacterial Evaluation of 7-Chloro-4-Aminoquinolines and Hologram Quantitative Structure-Activity Relationship (HQSAR) Modeling of Amino-Imino Tautomers. PMID:28598408
Databases, Repositories, and Other Data Resources in Structural Biology. PMID:28573593
Stereochemistry and Validation of Macromolecular Structures. PMID:28573590
New leads for fragment-based design of rhenium/technetium radiopharmaceutical agents. PMID:28512575
How Does Mg2+ Modulate the RNA Folding Mechanism: A Case Study of the G:C W:W Trans Basepair. PMID:28506525
New Blatter-type radicals from a bench-stable carbene. PMID:28504260
Use of the PIXEL method to investigate gas adsorption in metal-organic frameworks. PMID:28496380
ISOLATION OF NOVEL PARA-PENTYL PHENYL BENZOATE FROM MONDIA WHITEI. (HOOK.F.) SKEELS (PERIPLOCACEAE), ITS STRUCTURE, SYNTHESIS AND NEUROPHARMACOLOGICAL EVALUATION. PMID:28480400
Nanorings with copper(ii) and zinc(ii) centers: forcing copper porphyrins to bind axial ligands in heterometallated oligomers. PMID:28451130
Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative. PMID:28437446
Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics. PMID:28399366
Data mining of iron(II) and iron(III) bond-valence parameters, and their relevance for macromolecular crystallography. PMID:28375143
In silico screening of dicarboxylic acids for cocrystallization with phenylpiperazine derivatives based on both cocrystallization propensity and solubility advantage. PMID:28349342
New Chiral Ebselen Analogues with Antioxidant and Cytotoxic Potential. PMID:28335518
Using more than 801 296 small-molecule crystal structures to aid in protein structure refinement and analysis. PMID:28291758
ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugs. PMID:28289981
Atom interaction propensities of oxygenated chemical functions in crystal packings. PMID:28250955
Waterdock 2.0: Water placement prediction for Holo-structures with a pymol plugin. PMID:28235019
A computational protocol to evaluate the effects of protein mutants in the kinase gatekeeper position on the binding of ATP substrate analogues. PMID:28219448
How Native and Alien Metal Cations Bind ATP: Implications for Lithium as a Therapeutic Agent. PMID:28195155
Keep it together: restraints in crystallographic refinement of macromolecule-ligand complexes. PMID:28177305
Ellipsoidal analysis of coordination polyhedra. PMID:28146146
Interference of the complex between NCS-1 and Ric8a with phenothiazines regulates synaptic function and is an approach for fragile X syndrome. PMID:28119500
Pharmaceutical Cocrystals: Regulatory and Strategic Aspects, Design and Development. PMID:28101455
Insights into Thiol-Aromatic Interactions: A Stereoelectronic Basis for S-H/π Interactions. PMID:28080040
Force-Field Prediction of Materials Properties in Metal-Organic Frameworks. PMID:28008758
O-Acetyl Side-Chains in Monosaccharides: Redundant NMR Spin-Couplings and Statistical Models for Acetate Ester Conformational Analysis. PMID:28001427
Computational Assessment of Potassium and Magnesium Ion Binding to a Buried Pocket in GTPase-Associating Center RNA. PMID:27983843
Half-Sandwich Ru(II) Halogenido, Valproato and 4-Phenylbutyrato Complexes Containing 2,2'-Dipyridylamine: Synthesis, Characterization, Solution Chemistry and In Vitro Cytotoxicity. PMID:27983703
In Vitro Antitumor Active Gold(I) Triphenylphosphane Complexes Containing 7-Azaindoles. PMID:27973440
A hydantoin isoform of cyclic N6-threonylcarbamoyladenosine (ct6A) is present in tRNAs. PMID:27913732
Biological Chemistry of Hydrogen Selenide. PMID:27879667
Glutathione transferase P1-1 as an arsenic drug-sequestering enzyme. PMID:27863446
Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds. PMID:27840682
Empowering pharmacoinformatics by linked life science data. PMID:27830428
Modelling temperature-dependent properties of polymorphic organic molecular crystals. PMID:27812563
Flexible ferroelectric organic crystals. PMID:27734829
Quantification of Process Induced Disorder in Milled Samples Using Different Analytical Techniques. PMID:27721341
Thorium-phosphorus triamidoamine complexes containing Th-P single- and multiple-bond interactions. PMID:27682617
Improved ligand geometries in crystallographic refinement using AFITT in PHENIX. PMID:27599738
Structural elucidation and physicochemical properties of mononuclear Uranyl(VI) complexes incorporating dianionic units. PMID:27595801
The hydrolysis of geminal ethers: a kinetic appraisal of orthoesters and ketals. PMID:27559399
Conformation-dependent restraints for polynucleotides: I. Clustering of the geometry of the phosphodiester group. PMID:27521371
An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics. PMID:27484370
Exhaustive Conformational Sampling of Complex Fused Ring Macrocycles Using Inverse Kinematics. PMID:27447193
Isolation and evolution of labile sulfur allotropes via kinetic encapsulation in interactive porous networks. PMID:27437110
Structural and Theoretical Investigation of Anhydrous 3,4,5-Triacetoxybenzoic Acid. PMID:27355378
Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand-protein interactions. PMID:27353885
A comparison of X-ray and calculated structures of the enzyme MTH1. PMID:27350386
Geometry of guanidinium groups in arginines. PMID:27326702
Hydrogen bonding in the crystal structure of the molecular salt of pyrazole-pyrazolium picrate. PMID:27308060
Transferable aspherical atom model refinement of protein and DNA structures against ultrahigh-resolution X-ray data. PMID:27303797
Crystallographic and Dynamic Aspects of Solid-State NMR Calibration Compounds: Towards ab Initio NMR Crystallography. PMID:27276509
The reaction of formic acid with RaneyTM copper. PMID:27274699
Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium. PMID:27223475
Lead identification for the K-Ras protein: virtual screening and combinatorial fragment-based approaches. PMID:27217775
Tungstate as a Transition State Analog for Catalysis by Alkaline Phosphatase. PMID:27189921
Triazole resistance mediated by mutations of a conserved active site tyrosine in fungal lanosterol 14α-demethylase. PMID:27188873
Use of a miniature diamond-anvil cell in high-pressure single-crystal neutron Laue diffraction. PMID:27158503
Machine-learning-assisted materials discovery using failed experiments. PMID:27147027
Properties of the Sodium Naproxen-Lactose-Tetrahydrate Co-Crystal upon Processing and Storage. PMID:27104502
Rosetta and the Design of Ligand Binding Sites. PMID:27094285
The Cambridge Structural Database. PMID:27048719
Fine-tuning of Substrate Affinity Leads to Alternative Roles of Mycobacterium tuberculosis Fe2+-ATPases. PMID:27022029
Structure, Solubility and Stability of Orbifloxacin Crystal Forms: Hemihydrate versus Anhydrate. PMID:27005603
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates. PMID:26967169
Crystal structure of N-(3-oxo-butano-yl)-l-homoserine lactone. PMID:26958372
Crystal structure of an organic-inorganic supra-molecular salt based on a 4,4'-methyl-enebis(3,5-dimethyl-1H-pyrazol-2-ium) cation and a β-octa-molybdate anion. PMID:26958369
Alkali Metal Variation and Twisting of the FeNNFe Core in Bridging Diiron Dinitrogen Complexes. PMID:26925968
Prior knowledge or freedom of interpretation? A critical look at a recently published classification of "novel" Zn binding sites. PMID:26914344
High Throughput Profiling of Molecular Shapes in Crystals. PMID:26908351
Chemical Partition of the Radiative Decay Rate of Luminescence of Europium Complexes. PMID:26892900
Yes, one can obtain better quality structures from routine X-ray data collection. PMID:26870382
Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles. PMID:26814845
The Halogen Bond. PMID:26812185
4R- and 4S-iodophenyl hydroxyproline, 4R-pentynoyl hydroxyproline, and S-propargyl-4-thiolphenylalanine: conformationally biased and tunable amino acids for bioorthogonal reactions. PMID:26806113
Versatile synthesis of cationic N-heterocyclic carbene-gold(i) complexes containing a second ancillary ligand. Design of heterobimetallic ruthenium-gold anticancer agents. PMID:26804743
Polyyne Rotaxanes: Stabilization by Encapsulation. PMID:26752712
Structural Properties, Order-Disorder Phenomena, and Phase Stability of Orotic Acid Crystal Forms. PMID:26741914
Solid state forms of 4-aminoquinaldine - From void structures with and without solvent inclusion to close packing. PMID:26726294
Creatine: Polymorphs Predicted and Found. PMID:26722225
Computational Prediction and Biochemical Analyses of New Inverse Agonists for the CB1 Receptor. PMID:26633590
Similarities between N-Acetylcysteine and Glutathione in Binding to Lead(II) Ions. PMID:26624959
Organometallic Half-Sandwich Dichloridoruthenium(II) Complexes with 7-Azaindoles: Synthesis, Characterization and Elucidation of Their Anticancer Inactivity against A2780 Cell Line. PMID:26606245
Four Ways to Oligonucleotides Without Phosphoimidazolides. PMID:26520151
BCL::Conf: small molecule conformational sampling using a knowledge based rotamer library. PMID:26473018
Synthesis, Characterization, and Nitrogenase-Relevant Reactions of an Iron Sulfide Complex with a Bridging Hydride. PMID:26457740
High Affinity Binding of Indium and Ruthenium Ions by Gastrins. PMID:26457677
Analysis of local molecular motions of aromatic sidechains in proteins by 2D and 3D fast MAS NMR spectroscopy and quantum mechanical calculations. PMID:26451400
Crystal structure of aqua-1κO-{μ-2-[(2-hydroxy-ethyl)methylamino]ethanolato-2:1κ(4) O (1),N,O (2):O (1)}[μ-2,2'-(methylimino)diethanolato-1:2κ(4) O,N,O':O]dithiocyanato-1κN,2κN-chromium(III)copper(II). PMID:26396853
Crystal structures of (2E)-1-(3-bromo-thio-phen-2-yl)-3-(2-meth-oxy-phen-yl)prop-2-en-1-one and (2E)-1-(3-bromo-thio-phen-2-yl)-3-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one. PMID:26396767
Shining Light on an mGlu5 Photoswitchable NAM: A Theoretical Perspective. PMID:26391742
Crystal structures of a double-barrelled fluoride ion channel. PMID:26344196
Europium Luminescence: Electronic Densities and Superdelocalizabilities for a Unique Adjustment of Theoretical Intensity Parameters. PMID:26329420
Crystallography and chemistry should always go together: a cautionary tale of protein complexes with cisplatin and carboplatin. PMID:26327386
Overcoming differences: The catalytic mechanism of metallo-β-lactamases. PMID:26297824
Calculations of hyperfine coupling constant of copper(II) in aqueous environment. Finite temperature molecular dynamics and relativistic effects. PMID:26280985
Stable Hemiaminals: 2-Aminopyrimidine Derivatives. PMID:26258772
How can Databases assist with the Prediction of Chemical Compounds? PMID:26213422
Structural and dynamic insights into the energetics of activation loop rearrangement in FGFR1 kinase. PMID:26203596
Multidimensional transition metal complexes based on 3-amino-1H-1,2,4-triazole-5-carboxylic acid: from discrete mononuclear complexes to layered materials. PMID:26198221
Structural Diversity of Copper(II) Complexes with 9-Deazahypoxanthine and Their in Vitro SOD-Like Activity. PMID:26184182
Modularity and three-dimensional isostructurality of novel synthons in sulfonamide-lactam cocrystals. PMID:26175899
Protonation and geometry of histidine rings. PMID:26143916
RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium. PMID:26132289
Anion Recognition by Pyrylium Cations and Thio-, Seleno- and Telluro- Analogues: A Combined Theoretical and Cambridge Structural Database Study. PMID:26114926
Triamidoamine uranium(IV)-arsenic complexes containing one-, two- and threefold U-As bonding interactions. PMID:26100807
Structural Insights into Binding of the Antifungal Drug Fluconazole to Saccharomyces cerevisiae Lanosterol 14α-Demethylase. PMID:26055382
Interplay between Beryllium Bonds and Anion-π Interactions in BeR2:C6X6:Y- Complexes (R = H, F and Cl, X = H and F, and Y = Cl and Br). PMID:26035097
Crystal structures of increasingly large molecules: meeting the challenges with CRYSTALS software. PMID:26029252
CHARMM Drude Polarizable Force Field for Aldopentofuranoses and Methyl-aldopentofuranosides. PMID:26018564
All-Atom Internal Coordinate Mechanics (ICM) Force Field for Hexopyranoses and Glycoproteins. PMID:25999804
Pressure-induced normal-incommensurate and incommensurate-commensurate phase transitions in CrOCl. PMID:25999303
Design, synthesis and characterisation of new chimeric ruthenium(II)-gold(I) complexes as improved cytotoxic agents. PMID:25996553
Structural, magnetic and luminescent properties of lanthanide complexes with N-salicylideneglycine. PMID:25927576
Equilibrium molecular thermodynamics from Kirkwood sampling. PMID:25915525
Crystal structure of a mirror-image L-RNA aptamer (Spiegelmer) in complex with the natural L-protein target CCL2. PMID:25901662
Coordination and crystallization molecules: their interactions affecting the dimensionality of metalloporphyrinic SCFs. PMID:25884550
ANS complex of St John's wort PR-10 protein with 28 copies in the asymmetric unit: a fiendish combination of pseudosymmetry with tetartohedral twinning. PMID:25849394
Characterization of phospho-(tyrosine)-mimetic calmodulin mutants. PMID:25830911
A comprehensive classification and nomenclature of carboxyl-carboxyl(ate) supramolecular motifs and related catemers: implications for biomolecular systems. PMID:25827369
Magnesium-binding architectures in RNA crystal structures: validation, binding preferences, classification and motif detection. PMID:25800744
Tuning coordination in s-block carbazol-9-yl complexes. PMID:25783772
Interaction of the amyloid precursor protein-like protein 1 (APLP1) E2 domain with heparan sulfate involves two distinct binding modes. PMID:25760599
Crystallization of lysozyme with (R)-, (S)- and (RS)-2-methyl-2,4-pentanediol. PMID:25760593
Context-dependent GluN2B-selective inhibitors of NMDA receptor function are neuroprotective with minimal side effects. PMID:25728572
Digital NMR profiles as building blocks: assembling ¹H fingerprints of steviol glycosides. PMID:25714117
Lead(II) complex formation with L-cysteine in aqueous solution. PMID:25695880
KECSA-Movable Type Implicit Solvation Model (KMTISM). PMID:25691832
Models of protein-ligand crystal structures: trust, but verify. PMID:25665575
Nitrogenase MoFe protein from Clostridium pasteurianum at 1.08 Å resolution: comparison with the Azotobacter vinelandii MoFe protein. PMID:25664737
Data to knowledge: how to get meaning from your result. PMID:25610627
An approach to creating a more realistic working model from a protein data bank entry. PMID:25605595
Synthesis, Physicochemical Studies, Molecular Dynamics Simulations, and Metal-Ion-Dependent Antiproliferative and Antiangiogenic Properties of Cone ICL670-Substituted Calix[4]arenes. PMID:25599014
Epitaxial Retrieval of a Disappearing Polymorph. PMID:25598741
Crystal structure refinement with SHELXL. PMID:25567568
Analysis of rapidly synthesized guest-filled porous complexes with synchrotron radiation: practical guidelines for the crystalline sponge method. PMID:25537388
Carbohydrate force fields. PMID:25530813
Synthesis and Crystallographic Study of N'-(1-benzylpiperidin-4-yl)acetohydrazide. PMID:25505832
Atropisomeric [(diphosphine)Au2 Cl2 ] complexes and their catalytic activity towards asymmetric cycloisomerisation of 1,6-enynes. PMID:25504519
Structural basis and dynamics of multidrug recognition in a minimal bacterial multidrug resistance system. PMID:25489067
The Diffraction Pattern Calculator (DPC) toolkit: a user-friendly approach to unit-cell lattice parameter identification of two-dimensional grazing-incidence wide-angle X-ray scattering data. PMID:25484845
Crystal structure of 1,6-di-thia-cyclo-deca-cis-3,cis-8-diene (DTCDD). PMID:25484838
Redetermined structure of β-dl-me-thio-nine at 105 K: an example of the importance of freely refining the positions of the amino-group H atoms. PMID:25484740
Redetermined crystal structure of α-dl-me-thio-nine at 340 K. PMID:25484739
Crystal structure of 1-(2-fluoro-benzo-yl)-2,7-di-meth-oxy-naphthalene. PMID:25484722
Crystal structure of (5R)-5-[(1S)-1,2-di-hydroxy-eth-yl]-4-meth-oxy-3-phenyl-2,5-di-hydro-furan-2-one. PMID:25484718
Crystal structure of 1-(2-chloro-acet-yl)-2,6-bis-(4-fluoro-phen-yl)-3,3-di-methyl-piperidin-4-one. PMID:25484669
Crystal structure of 4-amino-pyridinium 5-(5-chloro-2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate hemihydrate. PMID:25484667
Crystal structure of 2-ethyl-3-(4-fluoro-phenyl-sulfon-yl)-5,7-dimethyl-1-benzo-furan. PMID:25484665
Crystal structure of nitrido[5,10,15,20-tetra-kis(4-methylphenyl)-porphyrinato]-manganese(V). PMID:25484663
Crystal structure of 2-pentyl-oxybenzamide. PMID:25484660
Crystal structure of bis[4-(di-methyl-amino)-pyridinium] bis(2-nitro-benzoate) trihydrate. PMID:25484657
Crystal structures of trans-acetyl-dicarbon-yl(η(5)-cyclo-penta-dien-yl)(di-methyl-phenyl-phosphane)molybdenum(II) and trans-acetyl-dicarbon-yl(η(5)-cyclo-penta-dien-yl)(ethyl-diphenyl-phosphane)molybdenum(II). PMID:25484656
Crystal structure of bis-(1,3-bis-{[(1H-pyrrol-2-yl)methyl-idene]amino-κN}propan-2-olato-κO)manganese(III) nitrate methanol monosolvate. PMID:25484654
Crystal structures of 4-(pyrimidin-2-yl)piperazin-1-ium chloride and 4-(pyrimidin-2-yl)piperazin-1-ium nitrate. PMID:25484652
Crystal structures of (E)-(3-ethyl-1-methyl-2,6-di-phenyl-piperidin-4-yl-idene)amino phenyl carbonate and (E)-(3-isopropyl-1-methyl-2,6-di-phenyl-piperidin-4-yl-idene)amino phenyl carbonate. PMID:25484651
Crystal structure of catena-poly[[potassium-tri-μ-di-methyl-acetamide-κ(6) O:O] iodide]. PMID:25484650
Crystal structure of (±)-(3aR,5R,8bR)-5-hydroper-oxy-2-phenyl-6-tosyl-4,5,6,8b-tetra-hydro-pyrrolo-[3,4-e]indole-1,3(2H,3aH)-dione. PMID:25484649
Crystal structure of a samarium(III) nitrate chain cross-linked by a bis-carbamoyl-methyl-phosphine oxide ligand. PMID:25484648
Crystal structures of isotypic poly[bis-(benz-imid-azolium) [tetra-μ-iodido-stannate(II)]] and poly[bis-(5,6-di-fluoro-benzimidazolium) [tetra-μ-iodido-stannate(II)]]. PMID:25484646
Crystal structure of 1,8-dibenzoyl-2,7-di-phen-oxy-naphthalene. PMID:25484644
Photophysics of threaded sp-carbon chains: the polyyne is a sink for singlet and triplet excitation. PMID:25474628
Structure and water exchange dynamics of hydrated oxo halo ions in aqueous solution using QMCF MD simulation, large angle X-ray scattering and EXAFS. PMID:25473816
Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D). PMID:25449625
Resolving apparent conflicts between theoretical and experimental models of phosphate monoester hydrolysis. PMID:25423607
Alkali metal control over N-N cleavage in iron complexes. PMID:25412468
Interaction of the anticancer gallium(III) complexes of 8-hydroxyquinoline and maltol with human serum proteins. PMID:25398250
Analysis of nidogen-1/laminin γ1 interaction by cross-linking, mass spectrometry, and computational modeling reveals multiple binding modes. PMID:25387007
Lead(II) binding to the chelating agent D-penicillamine in aqueous solution. PMID:25385465
Molecular recognition and scavenging of arsenate from aqueous solution using dimetallic receptors. PMID:25338508
Gold(I) complexes of 9-deazahypoxanthine as selective antitumor and anti-inflammatory agents. PMID:25333949
Isolation and characterization of a tetramethyliron(III) ferrate: an intermediate in the reduction pathway of ferric salts with MeMgBr. PMID:25333789
Dithiolopyranthione Synthesis, Spectroscopy and an Unusual Reactivity with DDQ. PMID:25328243
Crystal structure of (E)-N-phenyl-N'-[1-(thio-phen-2-yl)ethyl-idene]formo-hydrazide. PMID:25309259
Crystal structure of allyl-ammonium hydrogen succinate at 100 K. PMID:25309251
Crystal structure of (E)-4-hy-droxy-N'-(3-hy-droxy-benzyl-idene)benzohydrazide monohydrate. PMID:25309238
Crystal structure of bis-(4-nitro-aniline-κN (1))(5,10,15,20-tetra-phenyl-por-phy-rin-ato-κ(4) N)cobalt(III) chloride di-chloro-methane monosolvate. PMID:25309176
Crystal structure of 4,4'-(disulfanediyl)dibutanoic acid-4,4'-bipyridine (1/1). PMID:25309167
Crystal structure of 1-[(2S*,4R*)-6-fluoro-2-methyl-1,2,3,4-tetra-hydro-quinolin-4-yl]pyrrolidin-2-one. PMID:25309166
Crystal structure of methyl 2-[2,4-bis-(4-fluoro-phen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-yl-idene]hydrazine-carboxyl-ate. PMID:25309164
Crystal structure of 2,7-dieth-oxy-1,8-bis-(4-nitro-benzo-yl)naphthalene. PMID:25309162
Crystal structure of 4-(prop-2-yn-yloxy)-2,2,6,6-tetra-methyl-piperidin-1-ox-yl. PMID:25309160
Crystal structure of (N (1)-benzyl-N (1),N (2),N (2)-tri-methyl-ethane-1,2-di-amine-κ(2) N,N')di-chloridomercury(II). PMID:25309156
Hydrophobic substituents of the phenylmethylsulfamide moiety can be used for the development of new selective carbonic anhydrase inhibitors. PMID:25258712
Allyl-ammonium hydrogen oxalate hemihydrate. PMID:25249903
Bis(isoquinolin-2-ium) tetra-chlorido-zincate dihydrate. PMID:25249884
Di-aqua-[5,10,15,20-tetra-kis-(4-chloro-phen-yl)porphyrinato-κ(4) N]iron(III) tri-fluoro-methane-sulfonate-4-hy-droxy-3-meth-oxy-benzaldehyde-water (1/1/2). PMID:25249880
Crystal structure of bis-{2-[(E)-(4-meth-oxy-lbenz-yl)imino-meth-yl]phenolato-κ(2) N,O (1)}nickel(II). PMID:25249867
Crystal structures of ethyl (2S*,2'R*)-1'-methyl-2'',3-dioxo-2,3-di-hydro-dispiro-[1-benzo-thio-phene-2,3'-pyrrolidine-2',3''-indoline]-4'-carboxyl-ate and ethyl (2S*,2'R*)-5''-chloro-1'-methyl-2'',3-dioxo-2,3-di-hydro-dispiro-[1-benzo-thio-phene-2,3'-pyrrolidine-2',3''-indoline]-4'-carboxyl-ate. PMID:25249864
Crystal structure of (1Z)-1-(4-chloro-benzyl-idene)-5-(4-meth-oxy-phen-yl)-3-oxopyrazolidin-1-ium-2-ide. PMID:25249861
Crystal structure of trans-1,4-bis-[(tri-methyl-sil-yl)-oxy]cyclo-hexa-2,5-diene-1,4-dicarbo-nitrile. PMID:25249859
Crystal structures of trans-di-chlorido-tetra-kis-[1-(2,6-diiso-propyl-phen-yl)-1H-imidazole-κN (3)]iron(II), trans-di-bromido-tetra-kis-[1-(2,6-diiso-propyl-phen-yl)-1H-imidazole-κN (3)]iron(II) and trans-di-bromido-tetra-kis-[1-(2,6-diiso-propyl-phen-yl)-1H-imidazole-κN (3)]iron(II) diethyl ether disolvate. PMID:25249858
Isotypic crystal structures of 2,6-di-bromo-N,N-bis-(4-nitro-phen-yl)aniline and 2,6-di-chloro-N,N-bis-(4-nitro-phen-yl)aniline. PMID:25249856
Crystal structure of a tetra-kis-substituted pyrazine compound: 2,3,5,6-tetra-kis-(bromo-meth-yl)pyrazine. PMID:25249852
Crystal structure of 9-(3-bromo-5-chloro-2-hydroxy-phen-yl)-10-(2-hy-droxy-eth-yl)-3,3,6,6-tetra-methyl-3,4,6,7,9,10-hexa-hydro-acridine-1,8(2H,5H)-dione. PMID:25249850
Shedding light on the photochemistry of coinage-metal phosphorescent materials: a time-resolved Laue diffraction study of an Ag(I)-Cu(I) tetranuclear complex. PMID:25238405
Gold(I)-triphenylphosphine complexes with hypoxanthine-derived ligands: in vitro evaluations of anticancer and anti-inflammatory activities. PMID:25226034
A 10(6)-fold enhancement in N2-binding affinity of an Fe2(μ-H)2 core upon reduction to a mixed-valence Fe(II)Fe(I) state. PMID:25184795
catena-Poly[[(pyrazine-2-carboxamide-κN (4))copper(I)]-μ3-iodido]. PMID:25161528
(η(4)-Cyclo-octa-tetra-ene)(η(8)-cyclo-octa-tetra-ene)iodido-tantalum(V). PMID:25161515
Crystal structures of 2,5-di-azido-1,4-phenyl-ene di-acetate and 2,5-di-azido-1,4-phenyl-ene dibutyrate. PMID:25161502
Crystal structure of chlorido-(piperidine-κN)(quinoline-2-carboxyl-ato-κ(2) N,O)platinum(II). PMID:25161501
Crystal structures of 1,4-di-aza-bicyclo-[2.2.2]octan-1-ium 4-nitro-benzoate dihydrate and 1,4-di-aza-bicyclo-[2.2.2]octane-1,4-diium bis-(4-nitro-benzoate): the influence of solvent upon the stoichiometry of the formed salt. PMID:25161500
Crystal structure of poly[[(acetato-κO){μ3-N-[(pyridin-4-yl)meth-yl]pyrazine-2-carboxamidato-κ(4) N:N (1),N (2):N (4)]copper(II)] dihydrate]: a metal-organic framework (MOF). PMID:25161498
Crystal structures of N-(pyridin-2-ylmeth-yl)pyrazine-2-carboxamide (monoclinic polymorph) and N-(pyridin-4-ylmeth-yl)pyrazine-2-carboxamide. PMID:25161497
Crystal structures of (μ2-η(2),η(2)-4-hydroxybut-2-yn-1-yl 2-bromo-2-methylpropanoate-κ(4) C (2),C (3):C (2),C (3))bis[tricarbonylcobalt(II)](Co-Co) and [μ2-η(2),η(2)-but-2-yne-1,4-diyl bis(2-bromo-2-methyl-propanoate)-κ(4) C (2),C (3):C (2),C (3)]bis[tricarbonylcobalt(II)](Co-Co). PMID:25161495
CHARMM additive and polarizable force fields for biophysics and computer-aided drug design. PMID:25149274
Geometric and redox flexibility of pyridine as a redox-active ligand that can reversibly accept one or two electrons. PMID:25111358
Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide using DFT-D calculations and (13)C solid-state NMR. PMID:25093360
Stable hemiaminals with a cyano group and a triazole ring. PMID:25079658
Aniline-phenol recognition: from solution through supramolecular synthons to cocrystals. PMID:25075344
Acemetacin cocrystals and salts: structure solution from powder X-ray data and form selection of the piperazine salt. PMID:25075330
The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis. PMID:25075328
On the correlation between hydrogen bonding and melting points in the inositols. PMID:25075320
A QSAR, pharmacokinetic and toxicological study of new artemisinin compounds with anticancer activity. PMID:25061720
Synthesis, crystal structure and biological activity of 2-hydroxyethylammonium salt of p-aminobenzoic acid. PMID:25054237
Combined EXAFS and DFT structure calculations provide structural insights into the 1:1 multi-histidine complexes of Cu(II) , Cu(I) , and Zn(II) with the tandem octarepeats of the mammalian prion protein. PMID:25042361
Insights into hydrate formation and stability of morphinanes from a combination of experimental and computational approaches. PMID:25036525
Synthesis and in vitro evaluation of BBB permeability, tumor cell uptake, and cytotoxicity of a series of carboranylporphyrin conjugates. PMID:25029034
Conformational space and vibrational spectra of 2-[(2,4-dimethoxyphenyl)amino]-1,3-thiazolidin-4-one. PMID:25024010
Effects of zinc on particulate methane monooxygenase activity and structure. PMID:24942740
1,1,1-Tris(di-methyl-amino)-2-[tris-(di-methyl-amino)-phospho-ranyl-idene]diphosphinium tetra-phenyl-borate tetra-hydro-furan monosolvate. PMID:24940268
Apparent basicities of the surfaces characterizing the dominant crystal habits of distinct polymorphic forms of 4-aminosulfonamide. PMID:24935108
Structural crystalline characterization of sakuranetin--an antimicrobial flavanone from twigs of Baccharis retusa (Asteraceae). PMID:24914898
Discovery of AZD8931, an Equipotent, Reversible Inhibitor of Signaling by EGFR, HER2, and HER3 Receptors. PMID:24900741
Tungsten(VI) N-Heterocyclic Carbene Complexes: Synthetic, Structural, and Computational Study. PMID:24882916
(2.2.2-Cryptand)potassium tetra-carbonyl-cobaltate(-I). PMID:24860312
Analyses of cobalt-ligand and potassium-ligand bond lengths in metalloproteins: trends and patterns. PMID:24850495
Structural and electronic snapshots during the transition from a Cu(II) to Cu(I) metal center of a lytic polysaccharide monooxygenase by X-ray photoreduction. PMID:24828494
Bis{(R)-N-[(R)-2-benz-yloxy-1-(4-tert-butyl-phen-yl)eth-yl]-2-methyl-propane-2-sulfinamide} monohydrate. PMID:24826122
An infrastructure to mine molecular descriptors for ligand selection on virtual screening. PMID:24812613
A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular Dimers. PMID:24803869
Redetermination of 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1(3,8)]dodeca-ne. PMID:24764981
Di-aqua-bis-(cinnamato-κ(2) O,O')cadmium. PMID:24764939
A one-dimensional polymeric cobalt(III)-potassium complex with 18-crown-6, cyanide and porphyrinate ligands. PMID:24764938
N,N'-(Ethane-1,2-di-yl)bis-(methane-sulfon-amide). PMID:24764874
A second polymorph of (Z)-3-amino-4-(2-phenyl-hydrazinyl-idene)-1H-pyrazol-5(4H)-one. PMID:24764867
2,6-Di-chloro-9-(2',3',5'-tri-O-acetyl-β-d-ribo-furanos-yl)-9H-purine. PMID:24764840
Hydrido(prolinato-κ(2) N,O)tris-(tri-methyl-phosphane-κP)iridium(III) hexa-fluorido-phosphate. PMID:24764832
Bis(1,10-phenanthrolin-1-ium) tetra-chlorido-zincate monohydrate. PMID:24764820
Low-spin pseudotetrahedral iron(I) sites in Fe₂(μ-S) complexes. PMID:24753364
Automated identification of elemental ions in macromolecular crystal structures. PMID:24699654
Synthesis and characterization of an f-block terminal parent imido [U═NH] complex: a masked uranium(IV) nitride. PMID:24697157
Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole. PMID:24672285
Platinum(II) oxalato complexes involving adenosine-based N-donor ligands: synthesis, characterization and cytotoxicity evaluation. PMID:24662093
Polarizable empirical force field for hexopyranose monosaccharides based on the classical Drude oscillator. PMID:24564643
Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules. PMID:24564264
Synthesis, molecular and crystal structure analysis of 1-(4-Methylbenzenesulfonyl)indole-3-carbaldehyde and DFT investigation of its rotational conformers. PMID:24531216
The 1:1 co-crystal of triphen-yl(2,3,5,6-tetra-fluoro-benz-yl)phospho-nium bromide and 1,1,2,2-tetra-fluoro-1,2-di-iodo-ethane. PMID:24527019
2-(3-Cyano-4-{3-[1-(2-hy-droxy-eth-yl)-3,3-dimethyl-1,3-di-hydro-indol-2-yl-idene]prop-2-en-yl}-5,5-dimethyl-5H-furan-2-yl-idene)malono-nitrile. PMID:24526989
2-{2-[5-(4-Cyano-5-di-cyano-methyl-idene-2,2-dimethyl-2,5-di-hydro-furan-3-yl)penta-2,4-dienyl-idene]-3,3-dimethyl-2,3-di-hydro-1H-indol-1-yl}ethyl 3,5-bis-(benz-yloxy)benzoate. PMID:24526976
(1,4,7,10,13,16-Hexaoxa-cyclo-octa-decane-κ(6) O)bis-(tetra-hydro-furan-κO)potassium bis-[(1,2,3,4-η)-anthracene]cobalt(-I) tetra-hydro-furan monosolvate. PMID:24526959
A variable temperature X-ray diffraction investigation of [PPN+][S4N5-]: supramolecular interactions governing an order/disorder transformation and the first high resolution X-ray structure of the anion. PMID:24526253
Synthesis and solid-state characterisation of 4-substituted methylidene oxindoles. PMID:24517531
Semiempirical quantum chemistry model for the lanthanides: RM1 (Recife Model 1) parameters for dysprosium, holmium and erbium. PMID:24497945
Isocyanide and Phosphine Oxide Coordination in Binuclear Chromium Pacman Complexes. PMID:24489428
Phosphinogold(I) dithiocarbamate complexes: effect of the nature of phosphine ligand on anticancer properties. PMID:24476103
Venlafaxine besylate monohydrate. PMID:24454196
Tetra-aqua-bis-(piperazin-1-ium)cobalt(II) bis-(sulfate) dihydrate. PMID:24454163
{2,2'-[Ethane-1,2-diylbis(nitrilo-methan-yl-yl-idene)]diphenolato}(iso-propano-lato)aluminium di-chloro-methane hemisolvate. PMID:24454153
1-Acetyl-5-(4-fluoro-phen-yl)-2-sulfanyl-ideneimidazolidin-4-one. PMID:24454125
1,5-Di-meth-oxy-naphthalene. PMID:24454094
3-Methyl-4-(2-phenyl-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)furazan. PMID:24454090
(5Z,7Z,9Z)-5,10-Di-bromo-benzo[8]annulene. PMID:24454085
Dimethyl 4,4'-(diazenedi-yl)dibenzoate at 100 K. PMID:24454059
Mobile proton triggered radical fragmentation of nitroarginine containing peptides. PMID:24435794
Tri-cyclo-[3.3.1.0(3,7)]nonane-3,7-diyl bis-(4-methyl-benzene-sulfonate). PMID:24427087
3-{[(E)-(2-Hydroxynaphthalen-1-yl)methylidene]amino}pyridinium per-chlorate. PMID:24427084
8-Hy-droxy-quinolin-1-ium hydrogen sulfate monohydrate. PMID:24427083
2-(3-Cyano-4-methyl-5,5-diphenyl-5H-furan-2-yl-idene)malono-nitrile. PMID:24427012
Di-μ-chlorido-bis-[(2-amino-benzamide-κ(2) N (2),O)chlorido-copper(II)]. PMID:24426988
catena-Poly[[bis-(thio-cyanato-κN)iron(II)]-bis-(μ-dipyrazin-2-yl di-sulfide-κ(2) N (4):N (4'))]. PMID:24426987
Substantial conformational change mediated by charge-triad residues of the death effector domain in protein-protein interactions. PMID:24391764
A SAR and QSAR study of new artemisinin compounds with antimalarial activity. PMID:24381053
Validation of metal-binding sites in macromolecular structures with the CheckMyMetal web server. PMID:24356774
The landscape of cytokinin binding by a plant nodulin. PMID:24311578
Co-crystal screening of diclofenac. PMID:24310599
Investigation of the Formation Process of Two Piracetam Cocrystals during Grinding. PMID:24309304
Classification of the crystallization behavior of amorphous active pharmaceutical ingredients in aqueous environments. PMID:24271237
Small-molecule 3D structure prediction using open crystallography data. PMID:24261562
Contributions of the S100A9 C-terminal tail to high-affinity Mn(II) chelation by the host-defense protein human calprotectin. PMID:24245608
Structure of 1,5-benzodiazepinones in the solid state and in solution: Effect of the fluorination in the six-membered ring. PMID:24204428
The quality and validation of structures from structural genomics. PMID:24203341
Improving the representation of peptide-like inhibitor and antibiotic molecules in the Protein Data Bank. PMID:24173824
Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials. PMID:24163641
1,4-Bis(2-diazo-acet-yl)piperazine. PMID:24109331
Bis(1,3-dimethyl-1H-imidazolium) hexa-fluoro-silicate methanol 0.33-solvate. PMID:24109311
(5,10,15,20-Tetra-phenyl-porphyrinato-κ(4) N)zinc-18-crown-6 (1/1). PMID:24109272
Trichlorido(1,3-dimethyl-2,3-di-hydro-1H-imidazol-2-yl-idene-κC (2))aluminium(III). PMID:24109270
Ligand pose and orientational sampling in molecular docking. PMID:24098414
N-(2-Nitro-phen-yl)furan-2-carboxamide. PMID:24098266
3-Chloro-N-[N-(furan-2-carbon-yl)hydrazinocarbo-thio-yl]benzamide. PMID:24098246
2-(2-Methyl-benzo-yl)benzoic acid: catemeric hydrogen bonding in a γ-keto acid. PMID:24098232
(2R*,4R*,7S*,10R*,12R*)-3,11,13,15-Tetra-oxa-penta-cyclo-[5.5.3.0(1,7).0(2,4).0(10,12)]penta-deca-5,8-dien-14-one. PMID:24098200
1-(4-{[(1,3,3-Tri-methyl-indolin-2-yl-idene)meth-yl]diazen-yl}phen-yl)ethanone. PMID:24098196
Optimized CGenFF force-field parameters for acylphosphate and N-phosphonosulfonimidoyl functional groups. PMID:24085536
Structural Analysis of Cubane-Type Iron Clusters. PMID:24072952
Synthesis and Characterization of Thiolate-Oxo Ligated Zinc Alkyl Derivatives for Production of Zn-Based Nanoparticles. PMID:24068879
Crystallographic model validation: from diagnosis to healing. PMID:24064406
μ-(Acetic acid)-di-μ-chlorido-bis[tri-phenyl-tellurium(IV)] monohydrate. PMID:24046715
4-Methyl-5-(4-nitro-benzyl-idene)-2-oxo-2,5-di-hydro-1H-pyrrole-3-carbo-nitrile. PMID:24046704
Bis{[2,2'-(5,8,11-tri-thia-2,14-di-aza-penta-deca-1,14-diene-1,15-di-yl)diphenolato]palladium(II)} aceto-nitrile monosolvate. PMID:24046548
Aqua-(5,10,15,20-tetra-phenyl-porphyrin-ato-κ(4) N)cadmium(II)-18-crown-6 (1/1). PMID:24046545
Protein crystallography for aspiring crystallographers or how to avoid pitfalls and traps in macromolecular structure determination. PMID:24034303
Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic Relationship between Pyrogallol and Its Tetarto-Hydrate. PMID:24027438
Distal effect of amino acid substitutions in CYP2C9 polymorphic variants causes differences in interatomic interactions against (S)-warfarin. PMID:24023924
Proton fingerprints portray molecular structures: enhanced description of the 1H NMR spectra of small molecules. PMID:24007197
Kirkwood-Buff analysis of aqueous N-methylacetamide and acetamide solutions modeled by the CHARMM additive and Drude polarizable force fields. PMID:24007020
lDDT: a local superposition-free score for comparing protein structures and models using distance difference tests. PMID:23986568
Decomposition of a Mixed-Valence [2Fe-2S] Cluster to Linear Tetra-Ferric and Ferrous Clusters. PMID:23976815
The sixteenth iron in the nitrogenase MoFe protein. PMID:23963815
Performance assessment of semiempirical molecular orbital methods in the structural prediction of Sb(III) and Bi(III) complexes. PMID:23959395
Evaluating cis-2,6-dimethylpiperidide (cis-DMP) as a base component in lithium-mediated zincation chemistry. PMID:23955639
Determination of the electron density in methyl (±)-(1S,2S,3R)-2-methyl-1,3-diphenylcyclopropanecarboxylate using refinements with X-ray scattering factors from wavefunction calculations of the whole molecule. PMID:23907888
n→π* interactions in poly(lactic acid) suggest a role in protein folding. PMID:23897514
On the reproducibility of protein crystal structures: five atomic resolution structures of trypsin. PMID:23897468
MAIN software for density averaging, model building, structure refinement and validation. PMID:23897458
Quantification of free ligand conformational preferences by NMR and their relationship to the bioactive conformation. PMID:23886813
Adding diverse noncanonical backbones to rosetta: enabling peptidomimetic design. PMID:23869206
A polarizable force field of dipalmitoylphosphatidylcholine based on the classical Drude model for molecular dynamics simulations of lipids. PMID:23841725
A novel role for coenzyme A during hydride transfer in 3-hydroxy-3-methylglutaryl-coenzyme A reductase. PMID:23802607
2,4,6-Tri-nitro-phenyl 3-chloro-benzoate. PMID:23795123
5-Isopropyl-5-methyl-2-sulfanylidene-imidazolidin-4-one. PMID:23795113
3-Benzoyl-1-[4-(methyl-sulfan-yl)phen-yl]thio-urea. PMID:23795092
Tetra-ethyl-ammonium trichlorido(N,N'-di-methyl-formamide-κO)zinc. PMID:23795004
Aqua-carbon-yl(ferrocenyldi-thio-phos-phon-ato-κ(2) S,S')bis-(tri-phenyl-phosphane-κP)ruthenium(II) dichloromethane mono-solvate. PMID:23795003
Bis[μ-1,3-bis-(di-phenyl-phosphan-yl)propane-κ(2) P:P']digold(I) tetra-chloridonickelate(II) diethyl ether monosolvate. PMID:23794999
catena-Poly[[[di-aqua-bis-[1,2-bis-(pyridin-4-yl)diazene]copper(II)]-μ-1,2-bis-(pyridin-4-yl)diazene] bis-(perchlorate)]. PMID:23794983
Extracting curvature preferences of lipids assembled in flat bilayers shows possible kinetic windows for genesis of bilayer asymmetry and domain formation in biological membranes. PMID:23793773
The electrostatic response of water to neutral polar solutes: implications for continuum solvent modeling. PMID:23781802
Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein. PMID:23772395
Bifurcated hydrogen bonding and asymmetric fluctuations in a carbohydrate crystal studied via X-ray crystallography and computational analysis. PMID:23738792
4-(4-Fluoro-phen-yl)-6-methyl-amino-5-nitro-2-phenyl-4H-pyran-3-carbo-nitrile. PMID:23723846
μ3-Methoxido-κ(3) O:O:O-tris-(μ-l-p-tyrosinato-κ(3) N,O:O)tris-(l-p-tyrosinato-κ(2) N,O)trinickel(II,III) methanol tetra-solvate. PMID:23723786
(Tris{2-[2-(2,3,5,6-tetra-fluoro-4-iodo-phen-oxy)eth-oxy]eth-yl}amine)-potassium iodide. PMID:23723785
(anti-Chlorido-thio-semicabazide-κS)bis-(tri-phenyl-phosphane-κP)copper(I) 0.48-hydrate. PMID:23723761
Dichlorido{2,6-diisopropyl-N-[(S)-pyrrolidin-2-ylmeth-yl]aniline-κ(2) N,N'}palladium(II). PMID:23723757
[5,11,17,23-Tetra-tert-butyl-25,27-(3,6-dioxaoctan-1,8-di-oxy)-26,28-bis-(pyridin-2-ylmeth-oxy)calix[4]arene]sodium iodide-1,2,4,5-tetra-fluoro-3,6-diiodo-benzene-methanol (2/3/4). PMID:23723756
(Butane-1,4-di-yl)(trimethyl-phosphane-κP)[tris-(3,5-dimethyl-pyrazol-1-yl-κN (2))hydro-borato]iridium(III). PMID:23723755
Synthesis and antimicrobial evaluation of some novel 1,2,4-triazole and 1,3,4-thiadiazole derivatives. PMID:23710121
Tetrameric cyclic double helicates as a scaffold for a molecular Solomon link. PMID:23649728
1,3-Bis(2,3,5,6-tetra-fluoro-4-iodo-phen-oxy)-2,2-bis-[(2,3,5,6-tetra-fluoro-4-iodo-phen-oxy)meth-yl]propane. PMID:23634113
2,4,6-Trinitro-phenyl 4-chloro-benzoate. PMID:23634105
N-But-oxy-carbonyl-5-oxo-l-proline ethyl ester. PMID:23634103
Chlorido[1-(2-oxidophen-yl)ethyl-idene][tris-(3,5-dimethyl-pyrazol-1-yl)hydro-borato]iridium(III) chloro-form monosolvate. PMID:23634017
Instability in theophylline and carbamazepine hydrate tablets: cocrystal formation due to release of lattice water. PMID:23568521
Silver(I) complex formation with cysteine, penicillamine, and glutathione. PMID:23556419
Synthesis and Characterization of Germanium Coordination Compounds for Production of Germanium Nanomaterials. PMID:23555180
Selective class IIa histone deacetylase inhibition via a nonchelating zinc-binding group. PMID:23524983
Using distonic radical ions to probe the chemistry of key combustion intermediates: the case of the benzoxyl radical anion. PMID:23512425
Four Polymorphs of Methyl Paraben: Structural Relationships and Relative Energy Differences. PMID:23505337
2-(3,4-Dichloro-phen-yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide. PMID:23476584
2,2,7,7-Tetra-methyl-1,2,3,4,5,6,7,8-octa-hydro-acridine-1,8-dione. PMID:23476469
6-Phenyl-oxane-2,4-dione. PMID:23476449
2-(2,6-Dichloro-phen-yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide. PMID:23476430
2-(2,4-Dichloro-phen-yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide. PMID:23476425
(Biphenyl-2,2'-di-yl)di-tert-butyl-phos-phonium trifluoro-methane-sulfonate. PMID:23476408
Stable polymorph of morphine. PMID:23476407
1-(2-Chloro-benzo-yl)-3-(3-meth-oxy-phen-yl)thio-urea. PMID:23476406
1-(2-Chloro-benzo-yl)-3-(2-trifluoro-methyl-phen-yl)thio-urea. PMID:23476403
2-[4-(2-{5-tert-Butyl-2-chloro-3-[2-(3-pentyl-1,3-benzothia-zol-2-yl-idene)ethyl-idene]cyclo-hex-1-en-yl}ethen-yl)-3-cyano-5,5-dimethyl-furan-2-yl-idene]malono-nitrile. PMID:23476383
(9H-Fluoren-9-yl)(phen-yl)phosphinic acid. PMID:23476362
Tris(1,10-phenanthroline-κ(2) N,N')nickel(II) hexa-oxido-μ-peroxido-disulfate-(VI) N,N-dimethyl-formamide disolvate monohydrate. PMID:23476355
Redetermination of cis-bis-(ethyl-ene-diamine-κ(2) N,N')bis-(nitrito-κN)cobalt(III) (ethyl-enediamine-κ(2) N,N')tetra-kis-(nitrito-κN)cobaltate(III) monohydrate. PMID:23476350
2,2,7,7,12,12,17,17-Octa-methyl-21,22,23,24-tetra-thia-2,7,12,17-tetra-germapenta-cyclo-[16.2.1.1(3,6).1(8,11).1(13,16)]tetra-cosa-3,5,8,10,13,15,18,20-octa-ene. PMID:23476334
Aqua-(4-cyano-pyridine-κN (4))(5,10,15,20-tetra-phenyl-porphyrinato-κ(4) N)magnesium. PMID:23476319
3-Hy-droxy-2-meth-oxy-benzamide. PMID:23476301
2,4,6-Trinitro-phenyl benzoate. PMID:23476300
Methyl 6-oxo-4-phenyl-2-[(Z)-2-(pyridin-2-yl)ethen-yl]-1,4,5,6-tetra-hydro-pyridine-3-carboxyl-ate. PMID:23476297
rac-Eth-yl(phen-yl)phosphinic acid. PMID:23476296
1-(2-Chloro-benzo-yl)-3-(2,3-dimethyl-phen-yl)thio-urea. PMID:23476291
1-(4-Bromo-phen-yl)-2-(2-chloro-phen-oxy)ethanone. PMID:23476286
4-({(Z)-5-[(Z)-3-Eth-oxy-4-hy-droxy-benzyl-idene]-3-methyl-4-oxo-1,3-thia-zolidin-2-yl-idene}amino)-benzoic acid dimethyl-formamide monosolvate. PMID:23476238
Ethyl 4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate. PMID:23476230
Iodo-durene. PMID:23476220
3,3,6,6-Tetra-methyl-9-(1-methyl-1H-indol-2-yl)-1,2,3,4,5,6,7,8,9,10-deca-hydro-acridine-1,8-dione. PMID:23476198
Morphine hydro-chloride anhydrate. PMID:23476193
9-(5-Bromo-1H-indol-3-yl)-1,2,3,4,5,6,7,8,9,10-deca-hydro-acridine-1,8-dione dimethyl sulfoxide monosolvate. PMID:23476175
The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition. PMID:23473072
1,2-Bis{4-[1-(anthracen-9-ylmeth-yl)-1H-1,2,3-triazol-4-yl]phen-yl}-1,2-bis-[4,5-bis-(methyl-sulfan-yl)-1,3-dithiol-2-yl-idene]ethane. PMID:23468807
17-Hy-droxy-1,8-dimethyl-17-aza-penta-cyclo-[6.6.5.0(2,7).0(9,14).0(15,19)]nona-deca-2,4,6,9(14),10,12-hexa-ene-16,18-dione. PMID:23468803
2-(5,6-Diphenyl-1,2,4-triazin-3-yl)aniline. PMID:23468791
trans-Di-μ-chlorido-bis-{chlorido[tris-(3,5-dimethyl-phen-yl)phosphane-κP]palla-dium(II)} dichloro-methane monosolvate. PMID:23468765
trans-Dichloridobis{tris-[4-(trifluoro-methyl)phen-yl]phosphane-κP}palla-dium(II) dichloro-methane monosolvate. PMID:23468722
rac-{[2-(Diphenyl-thio-phosphan-yl)ferrocen-yl]meth-yl}trimethyl-ammonium iodide chloro-form monosolvate. PMID:23468710
(η(6)-Benzene)-dichlorido(dicyclo-hexyl-phenyl-phosphane)ruthenium(II) benzene sesquisolvate. PMID:23468678
3β-Acet-oxy-19-hy-droxy-Δ(5)-pregnen-20-one. PMID:23424578
2-(Acet-oxy-meth-yl)benzoic acid. PMID:23424536
Glycine-d-tartaric acid (1/1). PMID:23424515
3,5-Diphenyl-1,2,4-dithia-zolium tetra-bromidoferrate(III). PMID:23424437
cis-Dichlorido(dimethyl sulfoxide-κS)(N,N,N',N'-tetra-methyl-guanidine-κN'')platinum(II). PMID:23424410
Diaqua-(5,10,15,20-tetra-phenyl-porphyrinato-κ(4)N)magnesium-18-crown-6 (1/1). PMID:23424408
(Acetonitrile){2-[bis-(pyridin-2-ylmethyl-κ(2)N)amino-κN]-N-(2,6-dimethyl-phen-yl)acetamide-κO}(perchlorato-κO)zinc (acetonitrile){2-[bis-(pyridin-2-ylmethyl-κ(2)N)amino-κN]-N-(2,6-dimethyl-phen-yl)acetamide-κO}zinc tris-(perchlorate). PMID:23424407
trans-Dibromidotetra-kis-(pyridine-κN)ruthenium(II). PMID:23424402
Energetically unfavorable amide conformations for N6-acetyllysine side chains in refined protein structures. PMID:23401043
The structure of the FnI-EGF-like tandem domain of coagulation factor XII solved using SIRAS. PMID:23385745
Localization and orientation of heavy-atom cluster compounds in protein crystals using molecular replacement. PMID:23385464
Complex Polymorphic System of Gallic Acid-Five Monohydrates, Three Anhydrates, and over 20 Solvates. PMID:23378823
Benzoximate. PMID:23284536
Ethyl 2-[2-(4-hy-droxy-3-meth-oxy-benzyl-idene)hydrazin-1-yl-idene]-3,4-dimethyl-2,3-dihydro-1,3-thia-zole-5-carboxyl-ate. PMID:23284520
(1E,2E)-1,2-Bis[(1-benzyloxymethyl-1H-indol-3-yl)methylidene]hydrazine. PMID:23284473
[4-(Dimethyl-amino)-phen-yl]diphenyl-phosphine selenide. PMID:23284470
2'-acetonaphthone. PMID:23284438
2-Cyano-5-({4-[N-methyl-N-(2-hy-droxy-eth-yl)amino] phen-yl}diazen-yl)pyridine. PMID:23284412
(2-Amino-ethane-thiol-ato-κ(2)N,S)bis-[1,2-bis-(diphenyl-phosphan-yl)ethane-κ(2)P,P']ruthenium(II) hexa-fluoridophosphate. PMID:23284392
Di-μ-carbonyl-bis-[bis-(triphenyl-phos-phane)rhodium(0)](Rh-Rh) acetone disolvate. PMID:23284375
4-(Dimethyl-amino)-pyridinium octa-aqua-erbium(III) tetra-chloride monohydrate. PMID:23284362
6-Benzyl-2-methyl-1,3-bis-(penta-fluoro-phen-yl)-1,3,6,2-triaza-alumocane. PMID:23284360
Bis(acetato-κ(2)O,O')(4,4'-dimethyl-2,2'-bipyridine-κ(2)N,N')-zinc. PMID:23284355
Triaqua-(cyclo-hex-4-ene-1,2-dicarboxyl-ato-κO(1))(1,10-phenanthroline-κ(2)N,N')cobalt(II). PMID:23284354
Sodium penta-fluoro-phenyl-borate. PMID:23284350
Poly[(μ-1,3-thio-cyanato-κN,S)(iso-nicotin-ato-κN,O)(ethanol-κO)cadmium(II)]. PMID:23284329
Bis[2,3,4-trimethyl-5-[(3,4,5-trimethyl-2H-pyrrol-2-yl-idene-κN)meth-yl]-1H-pyrrolato-κN]copper(II). PMID:23284327
Bis(chlorido)(dimethyl-sulfoxide-κO)barium(II). PMID:23284316
Characterization of a versatile organometallic pro-drug (CORM) for experimental CO based therapeutics. PMID:23223860
Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters. PMID:23187683
Intimate interactions with carbonyl groups: dipole-dipole or n→π*? PMID:23163960
PolySac3DB: an annotated data base of 3 dimensional structures of polysaccharides. PMID:23151233
3-Methyl-5-methyl-sulfanyl-1,3,4-thia-diazole-2(3H)-thione. PMID:23125808
Ethyl 2-(3,4-dimethyl-5,5-dioxo-1H,4H-benzo[e]pyrazolo-[4,3-c][1,2]thia-zin-1-yl)acetate. PMID:23125781
1,1,2,2-Tetra-kis[2,4-dichloro-6-(dieth-oxy-meth-yl)phen-oxy-meth-yl]ethene. PMID:23125766
2-{3-Cyano-4-[2-(4-diethylamino-2-hy-droxyphenyl)ethenyl]-5,5-dimethyl-2,5-dihydrofuran-2-ylidene}malononitrile acetone 0.25-solvate. PMID:23125765
N-[2,6-Bis(1-methyl-eth-yl)phen-yl]pyridine-4-carboxamide. PMID:23125755
4-Eth-oxy-benzohydrazide. PMID:23125739
N,N-Dicyclo-hexyl-3,5-dinitro-benzamide. PMID:23125737
(1S,8R,15S,19R)-17-Benzyl-17-aza-penta-cyclo-[6.6.5.0(2,7).0(9,14).0(15,19)]nona-deca-2(7),3,5,9(14),10,12-hexa-ene chloro-form monosolvate. PMID:23125679
(Z)-N-(1-Eth-oxy-ethyl-idene)-2,6-bis-(propan-2-yl)anilinium chloride hemihydrate. PMID:23125669
Intra- and inter-molecular proton transfer in 2,6-diamino-pyridinium 4-hy-droxy-pyridin-1-ium-2,6-dicarboxyl-ate. PMID:23125662
3-(9H-Fluoren-9-yl)-1,3-diphenyl-propan-1-one. PMID:23125660
Dimethyl 7-meth-oxy-tetra-cyclo-[6.4.0.0(2,4).0(3,7)]dodeca-1(12),5,8,10-tetra-ene-3,4-dicarboxyl-ate. PMID:23125642
S-Phenyl benzothio-ate. PMID:23125631
catena-Poly[(μ-anilido)(μ-1,2-dimeth-oxy-ethane-κ(3)-O,O':O)sodium]. PMID:23125625
(2.2.2-Cryptand)potassium bis-(cyanato-κN)(5,10,15,20-tetra-phenyl-por-phy-rin-ato-κ(4)N)cobaltate(III) chloro-benzene hemisolvate. PMID:23125591
(2.2.2-Cryptand)potassium tetra-kis-(η(2)-ethyl-ene)cobaltate(-I). PMID:23125588
Bis[(1,1'-biphenyl-2,2'-di-yl)di-tert-butyl-phospho-nium] di-μ-chlorido-bis-[dichlorido-palladate(II)]. PMID:23125580
(η(6)-Benzene)-(benzyl-diphenyl-phos-phane)dichloridoruthenium(II). PMID:23125570
A rule-based algorithm for automatic bond type perception. PMID:23113939
Recent Developments and Applications of the CHARMM force fields. PMID:23066428
Close intramolecular sulfur-oxygen contacts: modified force field parameters for improved conformation generation. PMID:23053737
Synthesis of new pyrrole-pyridine-based ligands using an in situ Suzuki coupling method. PMID:23019431
Cadmium(II) complex formation with selenourea and thiourea in solution: an XAS and 113Cd NMR study. PMID:23016594
Plane of best fit: a novel method to characterize the three-dimensionality of molecules. PMID:23009689
Computational design of a Diels-Alderase from a thermophilic esterase: the importance of dynamics. PMID:22983490
Characterization of a cobalt-specific P(1B)-ATPase. PMID:22971227
Ortho-rhom-bic polymorph of (2E)-2-(2,3-dihydro-1H-inden-1-yl-idene)-2,3-di-hydro-1H-inden-1-one. PMID:22969638
3-Allyl-1-methyl-1H-benzotriazol-3-ium iodide. PMID:22969618
5-Amino-3-(4H-1,2,4-triazol-4-yl)-1H-1,2,4-triazole. PMID:22969591
Monoclinic polymorph of 2,5-dide-oxy-2,5-epithio-1,3:4,6-bis-O-[(R)-phenyl-methyl-ene]-l-iditol. PMID:22969563
4-Nitro-1-[(trimethyl-sil-yl)ethyn-yl]benzene: low-temperature polymorph at 100 K. PMID:22969550
(E)-{[But-2-ene-1,4-diylbis(-oxy)]bis-(4,1-phenyl-ene)}bis-(phenyl-methanone). PMID:22969533
(1R,4R,5aS,7S,9aS)-7,9a-Dimethyl-6-methyl-ene-3-oxo-1,3,4,5,5a,6,7,8,9,9a-deca-hydro-naphtho-[1,2-c]furan-1,4-diyl diacetate. PMID:22969516
A coordination chemistry study of hydrated and solvated cationic vanadium ions in oxidation states +III, +IV, and +V in solution and solid state. PMID:22950803
A molecular model of the enantioselective liquid chromatographic separation of (R,S)-ifosfamide and its N-dechloroethylated metabolites on a teicoplanin aglycon chiral stationary phase. PMID:22917979
(S)-2-Oxotetra-hydro-furan-3-aminium bromide. PMID:22904972
1,2,3,4,5,6,7,8,13,13,14,14-Dodeca-chloro-1,4,4a,4b,5,8,8a,12b-octa-hydro-1,4:5,8-dimethano-triphenyl-ene at 90 K. PMID:22904971
(3,5-Di-tert-butyl-2-eth-oxy-benzyl-idene)[2-(3,5-di-tert-butyl-1H-pyrazol-1-yl)eth-yl]amine. PMID:22904953
4-(Diphenyl-amino)-benzaldehyde 4-phenyl-thio-semicarbazone. PMID:22904859
2-Hy-droxy-3-meth-oxy-benzaldehyde (o-vanillin) revisited. PMID:22904806
6-Hy-droxy-7,8-dimethyl-chroman-2-one. PMID:22904804
(E)-1-[1-(4-Chloro-phen-yl)ethyl-idene]thio-semicarbazide. PMID:22904786
cis-Diiodido(N,N,N',N'-tetra-methyl-ethylenediamine-κ(2)N,N')palladium(II). PMID:22904776
Diaqua-[(1R,2S,4R,8R,9S,11R)-2,9-di-methyl-1,4,8,11-tetra-aza-cyclo-tetra-decane]nickel(II) dichloride dihydrate. PMID:22904764
Chlorido(pyridine-κN)(5,10,15,20-tetra-phenyl-porphyrinato-κ(4)N)cobalt(III) chloro-form hemisolvate. PMID:22904760
Oligomycin frames a common drug-binding site in the ATP synthase. PMID:22869738
Significant reduction in errors associated with nonbonded contacts in protein crystal structures: automated all-atom refinement with PrimeX. PMID:22868759
Spectroscopy and speciation studies on the interactions of aluminum (III) with ciprofloxacin and β-nicotinamide adenine dinucleotide phosphate in aqueous solutions. PMID:22864244
Extension of the CHARMM General Force Field to sulfonyl-containing compounds and its utility in biomolecular simulations. PMID:22821581
Structural insights into the anti-methicillin-resistant Staphylococcus aureus (MRSA) activity of ceftobiprole. PMID:22815485
(R)-4-Isopropyl-3-isopropyl-sulfanyl-5,5-diphenyl-1,3-oxazolidin-2-one. PMID:22807873
4-Chloro-anilinium thio-cyanate. PMID:22807821
Bis(methanol-1κO)tetra-μ-pyridazine-1:2κ(4)N:N';2:3κ(4)N:N'-di-μ-thio-cyanato-1:2κ(2)N:N;2:3κ(2)N:N-tetrathio-cyanato-1κ(2)N,3κ(2)N-trinickel(II) methanol tetra-solvate. PMID:22807768
([2.2.2]Cryptand-κ(6)O)potassium (η(4)-cyclo-octa-diene)bis-(η(2)-pyrene)cobaltate(1-) pentane hemisolvate. PMID:22807709
Redetermination of [Pr(NO₃)₃(H₂O)₄]·2H₂O. PMID:22807700
Ammonium 4-meth-oxy-benzene-sulfonate. PMID:22798885
5,6-Dimethyl-1,2,9,10-tetra-hydro-pyrano[3,2-f]chromene-3,8-dione. PMID:22798876
Bis(dimethyl-ammonium) 3,3'-dicarb-oxy-5,5'-(5,7,12,14-tetra-oxo-6,13-diaza-tetra-cyclo-[6.6.2.0(4,16).0(11,15)]hexa-deca-1,3,8,10,15-penta-ene-6,13-di-yl)dibenzoate dihydrate. PMID:22798844
Bis[(methyl-sulfan-yl)carbon-yl]disulfane. PMID:22798780
(4R,5S)-4-Hy-droxy-meth-yl-5-[(methyl-sulfanyl)-meth-yl]-1,3-oxazolidin-2-one. PMID:22798763
Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model. PMID:22737045
1-(4-Carb-oxy-butan-2-yl-idene)-4-phenyl-thio-semicarbazide. PMID:22719696
(1S,5R,7R,30S)-14-De-oxy-isogarcinol. PMID:22719626
(1E,2E)-2-Methyl-3-phenyl-acryl-aldehyde thio-semicarbazone. PMID:22719608
(±)-Bis(1-carb-oxy-2-phenyl-ethanaminium) hexa-fluoro-silicate(VI). PMID:22719568
Dimethyl-ammonium 3-carb-oxy-benzoate. PMID:22719555
2-Amino-cyclo-hexan-1-aminium thio-cyanate. PMID:22719519
N-(4-Methyl-piperazin-4-ium-1-yl)dithio-carbamate sesquihydrate. PMID:22719506
4-Phenyl-1H-imidazole-2(3H)-thione. PMID:22719480
(2R,4R)-4-(2-Eth-oxy-2-oxoeth-yl)-2,6,6-trimeth-yl-2-oxo-1,3,6,2λ(5)-dioxaza-phospho-can-6-ium iodide. PMID:22719404
A triclinic polymorph of bis-(μ-di-tert-butyl-phosphanido)bis-[(di-tert-butyl-phosphane)palladium(I)]. PMID:22719375
Bis(dicyanamido-κN)tetra-kis-(pyridine-κN)nickel(II). PMID:22719306
1-Aminocyclopropane-1-carboxylic acid oxidase: insight into cofactor binding from experimental and theoretical studies. PMID:22711330
Hypervalent nonbonded interactions of a divalent sulfur atom. Implications in protein architecture and the functions. PMID:22695232
CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates. PMID:22685386
2-[(3,5-Diphenyl-1H-pyrazol-1-yl)meth-yl]pyridine. PMID:22606130
Lead(II) complex formation with glutathione. PMID:22594853
2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate. PMID:22590348
(E)-3,3',4,4',7,7',8,8'-Octa-methyl-2H,2'H-1,1'-bi(cyclo-penta-[fg]acenaphthyl-enyl-idene)-2,2',5,5',6,6'-hexa-one dichloro-methane monosolvate. PMID:22590335
(2E,4E)-2-Cyano-5-dipropyl-amino-N,N-dimethyl-penta-2,4-dienamide. PMID:22590216
Iodido(tri-tert-butyl-phosphane-κP)gold(I). PMID:22590185
catena-Poly[[bis-(3-acetyl-pyridine-κN)cadmium]-di-μ-seleno-cyanato-κ(2)N:Se;κ(2)Se:N]. PMID:22590181
5-(Phenyl-diazen-yl)tropolone. PMID:22590003
N-[Amino(imino)methyl]uronium tetrafluoroborate. PMID:22589971
3-De-oxy-1,2-di-O-isopropyl-idene-5-O-tosyl-d-threo-pentofuran-ose. PMID:22589967
rac-[3-Hydroxy-6,9-dimethyl-6-(4-methylpent-3-en-1-yl)-6a,7,8,9,10,10a-hexahydro-6H-1,9-epoxybenzo[c]chromen-4-yl](phenyl)methanone. PMID:22589954
(E)-Benzaldehyde O-{[3-(pyridin-3-yl)isoxazol-5-yl]meth-yl}oxime. PMID:22589944
(R)-Doxylaminium (R,R)-tartrate. PMID:22589924
Bis(3-acetyl-pyridine-κN)bis-(methanol-κO)bis-(thio-cyanato-κN)nickel(II). PMID:22589814
Dichloridobis[(ferrocenyl-methyl-idene)(furan-2-ylmeth-yl)amine-κN]palladium(II). PMID:22589775
(3-{[2,6-Bis(1-methyl-eth-yl)phen-yl]imino-κN}-1-phenyl-but-1-en-1-olato-κO)-di-methyl-aluminium. PMID:22589752
ZINC: a free tool to discover chemistry for biology. PMID:22587354
Properties of the DREAM scheme and its optimization for application to proteins. PMID:22562365
Interfacial electron transfer into functionalized crystalline polyoxotitanate nanoclusters. PMID:22548416
A stable germanone as the first isolated heavy ketone with a terminal oxygen atom. PMID:22522255
New software for statistical analysis of Cambridge Structural Database data. PMID:22477784
Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist? PMID:22477782
WebCSD: the online portal to the Cambridge Structural Database. PMID:22477776
Crystallography Open Database - an open-access collection of crystal structures. PMID:22477773
4,4'-(4,5-dimethyl-1,2-phenylene)bis(2-methylbut-3-yn-2-ol): structural variation in vicinal dialkynols. PMID:22476152
Pseudoephenamine: a practical chiral auxiliary for asymmetric synthesis. PMID:22461381
l-Tryptophan 4-nitro-phenol tris-olvate. PMID:22412763
1d-1-O-tert-Butyl-diphenyl-silyl-2,3,6-O-tris-(meth-oxy-methyl-ene)-myo-inositol 4,5-bis-(dibenzyl-phosphate). PMID:22412748
1,4-Dimethyl-piperazin-1-ium 3-hy-droxy-2-naphtho-ate. PMID:22412659
1-Meth-oxy-4-({[(4-meth-oxy-phen-yl)-sulfan-yl](phen-yl)meth-yl}sulfan-yl)benzene. PMID:22412655
3,3'-Dibenzoyl-1,1'-dibenzyl-1,1'-(ethane-1,2-di-yl)-dithio-urea. PMID:22412529
Tramadolium picrate. PMID:22412513
Chloridobis(1,2,3,4-tetra-hydro-1,4,6,11-tetra-aza-naphthacene-κN)copper(I). PMID:22412440
Rapid and accurate prediction and scoring of water molecules in protein binding sites. PMID:22396746
The complexity of hydration of phloroglucinol: a comprehensive structural and thermodynamic characterization. PMID:22390190
Characterization of the Fe-H bond in a three-coordinate terminal hydride complex of iron(I). PMID:22374689
Blind prediction of host-guest binding affinities: a new SAMPL3 challenge. PMID:22366955
5-Isopropyl-imidazolidine-2,4-dione monohydrate. PMID:22347129
2,2'-(Disulfanedi-yl)bis-[4,6-(4-fluoro-phen-yl)pyrimidine]. PMID:22347082
catena-Poly[[bis-(methanol-κO)bis-(thio-cyanato-κN)cobalt(II)]-μ-1,3-bis-(pyridin-4-yl)propane-κN,N']. PMID:22346821
Tetra-ethyl-ammonium tetra-kis-(1,1,1,5,5,5-hexa-fluoro-acetyl-acetonato)terbate(III). PMID:22346802
Bis[μ-4-(2-oxidobenzyl-idene)thio-semi-carbazidato-κS,N,O:O]bis-[(pyridine-κN)zinc]. PMID:22346799
Synthesis, structure, and physical properties for a series of trigonal bipyramidal M(II)-Cl complexes with intramolecular hydrogen bonds. PMID:22334366
Organic nanocrystals of the resorcinarene hexamer via sonochemistry: evidence of reversed crystal growth involving hollow morphologies. PMID:22332828
Tris(2-carbamoylguanidinium) hydrogen fluoro-phospho-nate fluoro-phospho-nate monohydrate. PMID:22259550
1,1-Dimethyl-biguanidium(2+) dinitrate. PMID:22259464
2-(2-Carb-oxy-eth-yl)-1,3-dioxoisoindoline-5,6-dicarb-oxy-lic acid methanol monosolvate. PMID:22259409
1-Benzoyl-3-(4-n-butyl-phen-yl)thio-urea. PMID:22259408
1-Benzoyl-3-(2,4,5-trichloro-phen-yl)thio-urea. PMID:22259406
5',11'-Dihydro-dispiro-[cyclo-hexane-1,6'-indolo[3,2-b]carbazole-12',1''-cyclo-hexa-ne]. PMID:22259386
Ethyl 3-ferrocenyl-1-(pyridin-2-ylmeth-yl)-1H-pyrazole-5-carboxyl-ate. PMID:22259337
trans-Dichloridobis[dicyclo-hex-yl(4-isopropyl-phen-yl)phosphane-κP]platinum(II) acetone monosolvate. PMID:22259321
Dichlorido[2-(3,5-dimethyl-1H-pyrazol-1-yl-κN)ethanamine-κN]zinc(II). PMID:22247716
Extension of the GLYCAM06 Biomolecular Force Field to Lipids, Lipid Bilayers and Glycolipids. PMID:22247593
The good, the bad and the twisted: a survey of ligand geometry in protein crystal structures. PMID:22246295
4-Nitro-phenyl 4-bromo-benzoate. PMID:22220117
N-(1-Acryloyl-2,2,6,6-tetra-methyl-piperidin-4-yl)acryl-amide. PMID:22220039
4-(3-Fluoro-phen-yl)-1-(propan-2-yl-idene)thio-semicarbazone. PMID:22220027
Decane-1,10-diaminium dinitrate. PMID:22220025
Heptane-1,7-diaminium dinitrate. PMID:22220024
4-Aza-1-azoniabicyclo-[2.2.2]octa-ne-2-amino-benzoate-2-amino-benzoic acid (1/1/1). PMID:22219964
3-Meth-oxy-methyl-16β,17β-epiestriol-16β,17β-diyl sulfate. PMID:22219943
1,3-Bis(2-meth-oxy-phen-yl)thio-urea. PMID:22219924
(4aR,6aS,10aR,10bS)-7,7,10a-Trimethyl-1,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-2H-naphtho-[2,1-c]pyran (Pyamber). PMID:22219910
4-Methyl-phenyl 4-bromo-benzoate. PMID:22219909
(Phen-yl)(3-phenyl-sulfonyl-1,2-dihydro-pyrrolo-[1,2-a]quinoxalin-1-yl)methanone. PMID:22219900
Phenyl 4,6-di-O-acetyl-2,3-dide-oxy-1-thio-α-d-erythro-hex-2-enopyran-oside. PMID:22219884
(μ-Piperazine-1,4-dicarbodithio-ato-κS,S:S,S)bis-[bis-(triphenyl-phos-phane-κP)gold(I)] chloro-form disolvate. PMID:22219852
The low-temperature structure of diethyl ether magnesium oxybromide. PMID:22219840
(RS)-Tricarbon-yl(η-1,3-diacet-oxy-5,5-dimethyl-cyclo-hexa-1,3-diene)iron(0). PMID:22219776
Bis(methyl xanthato)-κS;κS:S'-(triphenyl-phosphane-κP)palladium(II). PMID:22219766
A potential anti-cancer agent: 5-chloro-7-iodo-8-hy-droxy-quinolinium dichlorido(5-chloro-7-iodo-quinolin-8-olato-κN,O)palladium(II) dihydrate. PMID:22219759
Bromidotris(triphenyl-phosphane)silver acetonitrile monosolvate monohydrate. PMID:22219758
2,9,16,23-Tetra-kis(1-methyl-eth-yl)-5,6,11,12,13,14,19,20,25,26,27,28-dodecadehydro-tetra-benzo[a,e,k,o]cyclo-eicosene. PMID:22199965
6-Bromo-2-methyl-sulfanyl-1,3-benzo-thia-zole. PMID:22199926
O-Phenyl (tert-butyl-amido)(p-tolyl-amido)-phosphinate. PMID:22199892
(E,E)-N-(2,3,4,5,6-Penta-fluoro-benzyl-idene)-N-(3,4,5-trimeth-oxy-benzyl-idene)benzene-1,4-diamine. PMID:22199885
4-[(tert-Butyl-dimethyl-sil-yl)-oxy]-6-meth-oxy-7-methyl-5-(oxiran-2-ylmeth-yl)-2-benzofuran-3(1H)-one. PMID:22199882
Dibenzo[a,e]penta-cyclo-[12.2.1.1.0.0]octa-deca-2(13),5(10)-diene. PMID:22199727
Tetra-kis(3-cyano-pyridine-κN)bis-(thio-cyanato-κN)cobalt(II) 1,4-dioxane disolvate. PMID:22199656
Tris(acetonitrile-κN){2,6-bis-[(diphenyl-phosphan-yl)amino]-4-eth-oxy-1,3,5-triazine-κP,N,P'}iron(II) bis-(tetra-fluorido-borate) acetonitrile disolvate. PMID:22199616
4,5-Dihydro-3a,5a-diazo-niapyrene triiodidocuprate(I). PMID:22199614
[2,2'-Bis(diphenyl-phosphan-yl)-1,1'-binaphthyl-κP,P']chlorido(4-methyl-phenyl-sulfon-yl-κS)palladium(II) dichloro-methane tris-olvate monohydrate. PMID:22199606
Tris(4,4'-di-tert-butyl-2,2'-bipyridine-κN,N')molybdenum(II) μ(6)-oxido-dodeca-μ(2)-oxido-hexa-oxidohexa-molybdate(VI) acetonitrile tetra-solvate. PMID:22199605
{1,2-Bis[(3,5-dimethyl-1H-pyrazol-1-yl-κN)meth-yl]benzene}-dichloridozinc(II). PMID:22199525
trans-Tetra-carbonyl-bis-[tris-(3-fluoro-phen-yl)phosphane]chromium(0). PMID:22199480
A study of the hydration of the alkali metal ions in aqueous solution. PMID:22168370
Sulfapyridine (polymorph III), sulfapyridine dioxane solvate, sulfapyridine tetrahydrofuran solvate and sulfapyridine piperidine solvate, all at 173 K. PMID:22138921
Structural and molecular characterization of meso-substituted zinc porphyrins: a DFT supported study. PMID:22134401
CHARMM additive all-atom force field for carbohydrate derivatives and its utility in polysaccharide and carbohydrate-protein modeling. PMID:22125473
Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test. PMID:22101543
A monoclinic polymorph of (1E,5E)-1,5-bis-(2-hy-droxy-benzyl-idene)thio-carbono-hydrazide. PMID:22091213
3-Hy-droxy-4-(3-hy-droxy-phen-yl)-2-quinolone monohydrate. PMID:22091203
Heptane-1,7-diaminium sulfate mono-hydrate. PMID:22091192
2-Hy-droxy-N-(2-hy-droxy-eth-yl)benzamide. PMID:22091135
2-Chloro-methyl-1-methyl-1,3-benzimidazole. PMID:22091123
5-Amino-1H-1,2,4-triazol-4-ium-3-carboxyl-ate hemihydrate. PMID:22091097
Meth-yl(phen-yl)phosphinic acid. PMID:22091039
2-(4-Iodo-phen-oxy)acetamide. PMID:22090973
4,4'-Di-tert-butyl-2,2'-dipyridinium dichloride. PMID:22090954
Rationalizing tight ligand binding through cooperative interaction networks. PMID:22087588
Bis(triphenyl-phosphanyl-idene)iminium dichloridotriphenyl-stannate(IV). PMID:22065826
Bis(η-1-tert-butyl-inden-yl)nickel(II). PMID:22065650
cis-[1,2-Bis(diphenyl-arsan-yl)ethane-κAs,As']tetra-carbonyl-chromium(0). PMID:22065153
5-Chloro-1-phenyl-1H-pyrazol-4-amine. PMID:22065135
trans-Tetra-carbonyl-bis-[tris-(4-fluoro-phen-yl)phosphane-κP]chromium(0). PMID:22064845
2-Bromo-N-(4-chloro-phen-yl)-2-methyl-propanamide. PMID:22064690
1-Methyl-3-(4-chloro-benzo-yl)imidazo[1,2-a]pyridin-1-ium-2-olate. PMID:22064572
Bis(1,4,7-trithia-cyclo-nona-ne)nickel(II) bis-(tetra-fluorido-borate) nitro-methane disolvate. PMID:22064382
(S)-(-)-1-Phenyl-ethanaminium 4-(4,4-di-fluoro-1,3,5,7-tetra-methyl-3a,4a-diaza-4-borata-s-indacen-8-yl)benzoate. PMID:22058921
(2E,4E)-1-(2-Hy-droxy-phen-yl)-5-phenyl-penta-2,4-dien-1-one. PMID:22058899
trans-Carbonyl-chloridobis[dicyclo-hex-yl(4-isopropyl-phen-yl)phosphane]rhodium(I) acetone monosolvate. PMID:22058880
Di-μ-but-2-enoato-bis-[diaqua-bis(but-2-enoato)neodymium(III)] 2,6-diamino-purine disolvate. PMID:22058842
Ethyl 5-hy-droxy-6-oxo-4-phenyl-5,6-dihydro-4H-cyclo-penta-[b]thio-phene-5-carboxyl-ate. PMID:22058815
Tetra-n-butyl-ammonium bromide: a redetermination at 150 K addressing the merohedral twinning. PMID:22058750
2-Phenyl-3-(trimethyl-sil-yl)propan-1-aminium chloride. PMID:22058730
Bis(triphenyl-λ-phosphanylidene)ammonium hydrogen dichloride. PMID:22058726
(R,R(Fc),S(Ru))-Chlorido(η-p-cymene){1-[1-(diphenyl-phosphanyl)ethyl]-2-[2-(diphenyl-phosphanyl)phenyl]ferrocene-κP,P'}ruthenium(II) hexa-fluorido-phosphate. PMID:22058697
Classification of scaffold-hopping approaches. PMID:22056715
High-resolution analysis of Zn(2+) coordination in the alkaline phosphatase superfamily by EXAFS and x-ray crystallography. PMID:22056344
Statistical potential for modeling and ranking of protein-ligand interactions. PMID:22014038
A new generation of crystallographic validation tools for the protein data bank. PMID:22000512
How to simulate affinities for host-guest systems lacking binding mode information: application to the liquid chromatographic separation of hexabromocyclododecane stereoisomers. PMID:21989956
Meta-metallation of N,N-dimethylaniline: Contrasting direct sodium-mediated zincation with indirect sodiation-dialkylzinc co-complexation. PMID:21977208
Peptide bond distortions from planarity: new insights from quantum mechanical calculations and peptide/protein crystal structures. PMID:21949726
Understanding the tendency of amorphous solid dispersions to undergo amorphous-amorphous phase separation in the presence of absorbed moisture. PMID:21927960
Ligand discovery from a dopamine D3 receptor homology model and crystal structure. PMID:21926995
Prediction of the mechanical behaviour of crystalline solids. PMID:21845506
N-Methyl-2-oxo-1-phenyl-propan-1-aminium chloride. PMID:21837220
2-Diazo-1-(1,1-dioxothio-morpholin-4-yl)ethanone. PMID:21837210
The herbicide triflusulfuron-meth-yl. PMID:21837154
Ammonium O,O'-diethyl dithio-phosphate. PMID:21837134
Butane-1,2,3,4-tetra-carb-oxy-lic acid-1,10-phenanthroline-water (1/2/2). PMID:21837032
1,1'-(Ethane-1,2-di-yl)dipyridinium bis-(iodate). PMID:21837022
Tris(6-carb-oxy-pyridine-2-carboxyl-ato)terbium(III) 2.75-hydrate. PMID:21836945
4-Methyl-2,7-dioxo-3,6-dioxa-1(1,1')-ferrocenacyclo-hepta-phane. PMID:21836929
Substitutional disorder in bis-[(cyanato-κO)/hydroxido(0.5/0.5)](5,10,15,20-tetra-phenyl-porphyrinato-κN)tin(IV). PMID:21836891
catena-Poly[[[(1,10-phenanthroline-κN,N')zinc]-μ-pyridine-2,3-dicarboxyl-ato-κN,O:O,O] monohydrate]. PMID:21836861
Tri-μ-oxido-bis-[(5,10,15,20-tetra-phenyl-porphyrinato-κN)niobium(V)]. PMID:21836860
Aqua-bis-(4-chloro-2-hy-droxy-benzoato-κO)(1,10-phenanthroline-κN,N')zinc(II). PMID:21836855
Discovery of novel selective serotonin reuptake inhibitors through development of a protein-based pharmacophore. PMID:21834587
Comprehensive, atomic-level characterization of structurally characterized protein-protein interactions: the PICCOLO database. PMID:21801404
X-ray crystallography: Assessment and validation of protein-small molecule complexes for drug discovery. PMID:21779303
Main group multiple C-H/N-H bond activation of a diamine and isolation of a molecular dilithium zincate hydride: experimental and DFT evidence for alkali metal-zinc synergistic effects. PMID:21777000
Bent dinuclear platinum(II) halo-bridged carbonyl complexes. PMID:21775937
Deducing chemical structure from crystallographically determined atomic coordinates. PMID:21775812
Developing a hetero-alkali-metal chemistry of 2,2,6,6-tetramethylpiperidide (TMP): stoichiometric and structural diversity within a series of lithium/sodium, lithium/potassium and sodium/potassium TMP compounds. PMID:21766365
2-Bromo-2-methyl-N-p-tolyl-propanamide. PMID:21754902
3-Chloro-4-dimethyl-amino-5-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclo-hex-yloxy]furan-2(5H)-one. PMID:21754854
5,6,7,8-Tetra-hydro-quinolin-8-one. PMID:21754758
N,N'-Bis(4-chloro-benzyl-idene)-3,3'-dimeth-oxy-biphenyl-4,4'-diamine. PMID:21754702
1,2-Bis(N'-benzoyl-thio-ureido)-4-chloro-benzene. PMID:21754693
Chloridotetra-pyridine-copper(II) dicyanamidate pyridine disolvate. PMID:21754599
Poly[[tetra-kis-(μ-1,2-di-4-pyridyl-ethyl-ene-κN:N')tetra-kis-(seleno-cyanato-κN)dimanganese(II)] 1,2-di-4-pyridyl-ethyl-ene disolvate]. PMID:21754598
4-tert-Butyl-2-[2-(1,3,3-trimethyl-indolin-2-yl-idene)ethyl-idene]cyclo-hexa-none. PMID:21754509
2-Chloro-1,2-diphenyl-ethanone (desyl chloride). PMID:21754501
2-{(E)-N-[2-(1H-Inden-3-yl)eth-yl]imino-meth-yl}-1H-imidazole. PMID:21754472
Zwitterionic (E)-1-[(4-nitro-phen-yl)iminio-meth-yl]naphthalen-2-olate. PMID:21754437
Benz-yl(phen-yl)phosphinic acid. PMID:21754372
N,N-Dibenzoyl-ferrocenecarboxamide. PMID:21754327
rac-(OC-6-33)-bis-[2-(N-Benzyl-methyl-imino-meth-yl-κN)-1H-imidazol-1-ido-κN]bis(ethyl-amido)-titanium(IV). PMID:21754312
{2-[(η-Cyclo-penta-dien-yl)diphenyl-meth-yl]-1H-imidazolido-κN}bis-(N,N-diethyl-amido)-titanium(IV). PMID:21754286
Trichlorido(tetra-hydro-furan){(1,2,3,3a,7a-η)-1-[2-(1-trimethyl-silyl-1H-imidazol-2-yl-κN)-1-methyl-prop-yl]inden-yl}zirconium(IV). PMID:21754279
Poly[aqua-bis-(μ-formato-κO:O')(μ-pyrazine-κN:N')nickel(II)]. PMID:21754272
(R)-2-[1-(2,6-Dichloro-3,4,5-trimeth-oxy-benzo-yl)pyrrolidin-2-yl]-4,4,5,5-tetra-methyl-4,5-dihydro-1H-imidazole-1-oxyl 3-oxide. PMID:21754243
A second monoclinic polymorph of N-(diethyl-amino-thio-carbon-yl)-N'-phenyl-benzamidine. PMID:21754226
Bis(4-acetyl-phen-yl) selenide. PMID:21754209
2-{[(Biphenyl-2-yl)diazen-yl]methyl-idene}-1,3,3-trimethyl-indoline. PMID:21754168
4-Benzyl-3-[(1-oxidoethylidene)amino]-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-iminium. PMID:21754149
(2E)-3-(3-Bromo-4-meth-oxy-phen-yl)-1-(4-methyl-phen-yl)prop-2-en-1-one. PMID:21754040
Diazido-bis-(5,5'-dimethyl-2,2'-bipyridyl-κN,N')cobalt(II) monohydrate. PMID:21754020
Tris(tetra-butyl-ammonium) tris-(nitrato-κO,O')tetra-kis-(thio-cyanato-κN)thorium(IV). PMID:21753998
Chlorido{5,10,15,20-tetra-kis-[2-(2,2-dimethyl-propanamido)-phen-yl]porphyrinato-κN,N',N'',N'''}iron(III) chloro-benzene hemisolvate monohydrate. PMID:21753977
μ-1,6-Bis(diphenyl-arsan-yl)hexa-ne]bis-[chloridogold(I). PMID:21753954
Polymeric potassium triformatocobalt(II). PMID:21753951
[4-Bromo-N-(pyridin-2-yl-methyl-idene)aniline-κN,N']bis-(1,1,1,5,5,5-hexa-fluoro-pentane-2,4-dionato-κO,O')nickel(II). PMID:21753938
Bis(3-hy-droxy-methyl-anilinium) hexa-chloridostannate(IV). PMID:21753931
Computational ligand-based rational design: Role of conformational sampling and force fields in model development. PMID:21716805
A functionalized enol lactone containing a protected α-amino acid. PMID:21589625
10-Methyl-isoalloxazine 5-oxide from synchrotron powder diffraction data. PMID:21589621
2,6-Dimethyl-4-(1,3,4-oxadiazol-2-yl)quinoline. PMID:21589607
12-Acetyl-6-hy-droxy-3,3,9,9-tetra-methyl-furo[3,4-b]pyrano[3,2-h]xanthene-7,11(3H,9H)-dione. PMID:21589606
(5S)-4-(2,2-Dimethyl-prop-yl)-5-isopropyl-1,3,4-oxadiazinan-2-one. PMID:21589605
4-(2-Sulfanyl-idene-1,3-benzothia-zol-3-yl)butan-2-one. PMID:21589594
N-[(E)-Morpholin-4-yl-methyl-idene]-1-phenyl-1H-1,2,4-triazole-3,5-diamine monohydrate. PMID:21589534
1,4-Bis(2,2':6',2''-terpyridin-4'-yl)benzene. PMID:21589530
Solvate-free bis-(triphenylphosphine)iminium chloride. PMID:21589480
Low-temperature redetermination of 1,3-bis-(penta-fluoro-phen-yl)triazene. PMID:21589472
2-Amino-1-(2-carboxyl-atoeth-yl)pyrimidin-1-ium monohydrate. PMID:21589454
catena-Poly[lead(II)-bis-(μ-2-amino-1,3-benzothia-zole-6-carboxyl-ato)]. PMID:21589352
A 2:1 cocrystal of the cis and trans isomers of bis-[1,1,1,5,5,5-hexa-fluoro-pentane-2,4-dionato(1-)-κO,O']bis-(4-phenyl-pyridine N-oxide-κO)copper(II). PMID:21589345
trans-Bis(4,7-diphenyl-1,10-phenanthroline-κN,N')bis-(nitrato-κO,O')zinc(II). PMID:21589287
Bis(2-hy-droxy-ethanaminium) tetra-chloridopalladate(II). PMID:21589244
6-(4-Methyl-phen-yl)-2,10-dioxo-3,9-dioxa-6-aza-1(1,1')-ferrocenacyclo-deca-phane. PMID:21589228
7-(4-Methyl-phen-yl)cyclo-penta-[a]quinolizine-10-carbaldehyde. PMID:21589126
(4S)-(-)-4-Benzyl-2,2-dimethyl-3-o-toluoyl-1,3-oxazolidine. PMID:21589035
8-(Diphenyl-phosphan-yl)quinoline. PMID:21589032
Oleanolic acid ethanol monosolvate. PMID:21588987
6-(2-Chloro-benz-yl)-1-(4-chloro-phen-yl)-7-hy-droxy-2,3-dihydro-1H-imidazo[1,2-a]pyrimidin-5-one. PMID:21588948
Tris(2,4-dimethyl-benzene-thiol-ato)phenyl-tin(IV). PMID:21588826
(Ferrocenyl-thio-phospho-nato-κS)(triphenyl-phosphane-κP)gold(I) dichloro-methane monosolvate. PMID:21588806
Ethane-1,2-diammonium dibromide: a redetermination at 100 K. PMID:21588788
Tetra-kis(4-tert-butyl-benz-yl)silane. PMID:21588764
2,3;5,6-Di-O-isopropyl-idene-1-O-(2-phenyl-acet-yl)-α-d-mannofuran-ose. PMID:21588686
2-(2,3-Dioxoindolin-1-yl)ethyl 4-(4-nitro-phen-yl)piperazine-1-carbodithio-ate. PMID:21588610
2-Amino-5-bromo-pyridinium 3-carb-oxy-prop-2-enoate. PMID:21588574
2-Amino-5-methyl-pyridinium 2-carb-oxy-benzoate. PMID:21588569
Aqua-chlorido(2,2':6',2''-terpyrid-yl)copper(II) chloride monohydrate. PMID:21588559
[(4-Bromo-phen-yl)(2-pyridyl-methyl-idene)amine-κN,N']bis-(1,1,1,5,5,5-hexa-fluoro-pentane-2,4-dionato-κO,O')cobalt(II). PMID:21588537
Bis[(2-amino-phen-yl)methanol-κN,O]bis-(nitrato-κO)cobalt(II). PMID:21588529
Bis{2-[1-(benzyl-imino)-eth-yl]phenolato}palladium(II). PMID:21588512
Tetra-kis(1,3-diphenyl-propane-1,3-dionato)hafnium(IV). PMID:21588480
2,2'-(4-{[(E)-4-Meth-oxy-benzyl-idene]amino}-phenyl-imino)-diethanol. PMID:21588466
1-(3-Chloro-4-fluoro-phen-yl)-5-(2-diazo-acet-yl)-4-phenyl-pyrrolidin-2-one. PMID:21588395
Ethyl 2-(2,3,4,5,6-Penta-bromo-phen-yl)acetate. PMID:21588308
N-Methyl-2-thio-cytisine. PMID:21588268
Dibenzoatobis[3-(pyrrol-1-ylmeth-yl)pyridine]-zinc(II). PMID:21588204
(OC-6-33)-(2,2'-Bipyridine-κN,N')trimeth-yl(2-methyl-sulfanyl-2-thia-zoline-κN)platinum(IV) tetra-fluoridoborate. PMID:21588173
[(1R,4S)-(+)-3-Benzoyl-1,7,7-trimethyl-bicyclo-[2.2.1]heptan-2-olato-κO,O](η-norbornadiene)rhodium(I). PMID:21588153
Di-μ-chlorido-bis-{chlorido[(R)/(S)-1,5-di-phenyl-3-(2-pyridyl-κN)-2-pyrazoline-κN]zinc(II)}. PMID:21588142
Tetra-pyridinium μ-oxido-di-μ-sulfato-bis-[chloridodioxidomolybdate(VI)]. PMID:21588086
trans-K(3)[TcO(2)(CN)(4)]. PMID:21588082
(2E)-1-(2-Bromo-phen-yl)-3-(3,4,5-trimeth-oxy-phen-yl)prop-2-en-1-one. PMID:21587901
4-(8-Eth-oxy-2,3-dihydro-1H-cyclo-penta-[c]quinolin-4-yl)butane-1-peroxol. PMID:21587887
4-[(E)-({4-[Bis-(2-hy-droxy-eth-yl)amino]-phen-yl}imino)-meth-yl]phenol. PMID:21587874
3,5-Diamino-1-phenyl-1,2,4-triazolium bromide. PMID:21587873
rac-N-[Hy-droxy(4-pyrid-yl)meth-yl]picolinamide: a hemiamidal. PMID:21587869
1,1'-(Ethane-1,2-di-yl)bis-(indoline-2,3-dione). PMID:21587811
1-[(E)-4-(5-Bromo-1H-indol-3-yl)-1-methyl-2,5,6,7-tetra-hydro-1H-azepin-2-yl-idene]propan-2-one. PMID:21587781
Tripyridinium cis-tetra-chlorido-dioxido-molybdate(VI) chloride. PMID:21587767
Bis(μ-4-phenyl-pyridine N-oxide-κO:O)bis-[bis-(1,1,1,5,5,5-hexa-fluoro-pentane-2,4-dionato)copper(II)]. PMID:21587739
{Ba[Au(SCN)(2)](2)}(n): a three-dimensional net comprised of monomeric and trimeric gold(I) units. PMID:21587698
2-(Phenyl-carbonothio-ylsulfan-yl)acetic acid. PMID:21587589
4-Oxocyclo-hexa-neacetic acid: catemeric hydrogen bonding and spontaneous resolution of a single conformational enanti-omer in an achiral ∊-keto acid. PMID:21587559
Fluconazolium picrate. PMID:21587553
(E)-1-(2,4,6-Trimeth-oxy-phen-yl)pent-1-en-3-one. PMID:21587519
(E)-Ethyl 2-cyano-3-[5-nitro-2-(pyrrolidin-1-yl)phen-yl]acrylate. PMID:21587494
Bromidobis(1,10-phenanthroline-κN,N')copper(II) dicyanamidate. PMID:21587458
catena-Poly[(E)-4,4'-(ethene-1,2-di-yl)dipyridinium [[bis-(thio-cyanato-κN)ferrate(II)]-di-μ-thio-cyanato-κN:S;κS:N]]. PMID:21587404
{Bis[2-(3,5-dimethyl-pyrazol-1-yl-κN)eth-yl]amine-κN}chloridopalladium(II) chloride 0.25-hydrate. PMID:21587393
(3R,6S,7aS)-3-Phenyl-6-(phenyl-sulfan-yl)perhydro-pyrrolo[1,2-c]oxazol-5-one. PMID:21583987
3-Isopropyl-2-p-tol-yloxy-5,6,7,8-tetra-hydro-1-benzothieno[2,3-d]pyrimidin-4(3H)-one. PMID:21583949
5-Isopropyl-idene-1,3-dithiolo[4,5-d][1,3]dithiole-2-thione. PMID:21583868
2,2-Diphenyl-benzo[c]quinoline-1-ox-yl. PMID:21583864
Hexane-1,6-diammonium dinitrate. PMID:21583832
Imidazolium trans-bis-(imino-diacetato-κO,N,O')cobaltate(III). PMID:21583793
catena-Poly[sodium(I)-μ-tetra-butoxy-borato]. PMID:21583746
Methyl 4-methyl-2-oxo-1,2,5,6-tetra-hydro-4H-pyrrolo[3,2,1-ij]quinoline-6-carboxyl-ate. PMID:21583721
4,4'-Di-tert-butyl-2,2'-bipyridine. PMID:21583710
Methyl 2-(4,6-dichloro-1,3,5-triazin-2-yl-amino)acetate. PMID:21583661
Glycine methyl ester hydro-chloride. PMID:21583646
A second polymorph of (2E)-1-(4-fluoro-phen-yl)-3-(3,4,5-trimethoxy-phen-yl)prop-2-en-1-one. PMID:21583642
2-(1H-Pyrazol-3-yl)pyridinium chloride monohydrate. PMID:21583640
2-Amino-5-nitro-phenyl 2-chloro-phenyl ketone. PMID:21583597
1,3-Benzothia-zol-2-amine. PMID:21583584
3-Carboxy-anilinium hemioxalate. PMID:21583540
5-Iodo-2-phenyl-3-phenyl-sulfinyl-1-benzofuran. PMID:21583512
5-Amino-1-methyl-1H-benzimidazole. PMID:21583494
Bis(3-carboxy-anilinum) bis-(perchlorate) monohydrate. PMID:21583479
(Cryptand-222)potassium(+) (hydrogensulfido)[5,10,15,20-tetra-kis(2-pival-amido-phen-yl)porphyrinato]ferrate(II). PMID:21583412
catena-Poly[[[μ-aqua-penta-aqua-dizinc(II)]-μ(4)-benzene-1,2,4,5-tetra-carboxyl-ato] dihydrate]. PMID:21583373
(±)-3-Carb-oxy-2-(imidazol-3-ium-1-yl)-propanoate. PMID:21583265
4-{2-[4-(Dimethyl-amino)phen-yl]ethyl-idene}benzonitrile. PMID:21583220
2-(4-{3-[1-(3-Bromo-prop-yl)-3,3-dimethyl-2,3-dihydro-1H-indol-2-yl-idene]prop-1-en-yl}-3-cyano-5,5-dimethyl-2,5-dihydro-furan-2-yl-idene)malononitrile. PMID:21583172
(2S)-Methyl 2-(p-toluenesulfonamido)propanoate. PMID:21583158
3-Chloro-N-cyclo-hexyl-benzamide. PMID:21583129
(E)-17β,19-Epoxy-methano-17,23,24-tridemethyl-4-nor-5β,18α-olean-3-one oxime. PMID:21583127
4-Methyl-N-phenyl-benzene-sulfonamide. PMID:21583088
O-Methyl cyclo-laudenol. PMID:21583072
2-(1,2,3,4-Tetra-hydro-phenanthren-1-yl-idene)malononitrile. PMID:21582962
3-Nitro-benzoic acid-3-methyl-4-nitro-pyridine 1-oxide (1/1). PMID:21582939
(E)-3-(4-Chloro-phen-yl)-2-phenyl-prop-2-enoic acid. PMID:21582844
N-(4-Chloro-phenyl)-1,8-naphthalimide. PMID:21582837
A 3,5-dinitro-benzoyl derivative of a stereoisomer of glycerol menthonide. PMID:21582828
4-Chloro-N-cyclo-hexyl-benzamide. PMID:21582827
N-tert-Butyl-3-hydr-oxy-5-androstene-17-carboxamide monohydrate. PMID:21582804
4-Bromo-4'-(dimethyl-amino)stilbene. PMID:21582777
Bis[(1S*,2S*)-trans-1,2-bis-(diphenyl-phosphin-oxy)cyclo-hexa-ne]chlorido-ruthenium(II) trifluoro-methane-sulfonate dichloro-methane disolvate. PMID:21582729
Bis(thio-cyanato-κN)[tris-(2-pyridylmeth-yl)amine-κN,N',N'',N''']nickel(II) methanol hemisolvate. PMID:21582701
Di-μ-chlorido-bis-[chlorido(N,N-di-methyl-ethylenediamine-κN,N')zinc(II)]. PMID:21582683
Inter-calated brucite-type layered cobalt(II) hydroxy-sulfate. PMID:21582646
2-(4-Amino-pyridinio)acetate. PMID:21582574
O-Pivaloyl diphenyl-seleno-phosphinate. PMID:21582571
Pyrazino[2,3-b]indolizine-10-carbonitrile. PMID:21582499
9-Chloro-2,4-dimethoxy-acridinium trifluoro-methane-sulfonate. PMID:21582497
Lophine (2,4,5-triphenyl-1H-imidazole). PMID:21582448
Di-μ-iodido-bis-{[dicyclo-hexyl(phen-yl)phosphine-κP](pyridine-κN)silver(I)}. PMID:21582395
3-(2-Acetamido-phen-yl)sydnone. PMID:21582213
3-Benzyl-isochroman-1-one. PMID:21582163
4-Chloro-2-[(E)-(4-nitro-phen-yl)diazenyl]phenol. PMID:21582162
3-Benzyl-5-butyl-1,3,5-thia-diazinane-2-thione. PMID:21582139
Dichloridobis(2-methoxy-dibenzo[c,e][1,2]oxaphospho-rine-κP)platinum(II) trichloro-methane solvate. PMID:21582112
2-Ferrocenyl-N-(2-ferrocenylbenzo-yl)-N-(4-methyl-2-pyrid-yl)benzamide. PMID:21582102
[1,3-Bis(diphenyl-phosphino)pentane-κP,P']tetra-carbonyl-chromium(0). PMID:21582044
3-(3-Fluoro-benz-yl)isochroman-1-one. PMID:21582007
Cyclo-oxygenase-1-selective inhibitor SC-560. PMID:21581958
Redetermination of 2,6-dimethoxy-benzoic acid. PMID:21581932
Methyl gallate. PMID:21581923
1-(4-Chloro-phen-yl)-3-(2,4-dichloro-benzo-yl)thio-urea. PMID:21581875
1-(2,6-Dichloro-benzo-yl)-3-(2,3,5,6-tetra-chloro-phen-yl)thio-urea trichloro-methane hemisolvate. PMID:21581865
1-(3-Chloro-benzo-yl)-3-(2,3-dimethyl-phen-yl)thio-urea. PMID:21581857
1-(3-Chloro-phen-yl)-3-(2,6-dichloro-benzo-yl)thio-urea. PMID:21581851
catena-Poly[cobalt(II)-di-μ-chlorido-κCl:Cl-μ-1,5-dimethyl-1H-tetra-zole-κN:N]: an X-ray powder investigation. PMID:21581826
trans-Bis(acetonitrile-κN)tetra-aqua-cobalt(II) tetra-chloridocobaltate(II). PMID:21581780
fac-Aqua-dichloridotris(tetra-methyl-ene sulfoxide-κS)ruthenium(II). PMID:21581777
2,3-Bis(2-methoxy-phen-yl)tetra-zolium-5-thiol-ate-acetone-dichloro-methane (1/0.4/0.1). PMID:21581653
(E,E)-Methyl 2-[(3-nitrobenzylidene)-aminomethyl]-3-phenylpropenoate. PMID:21581652
1-(2,6-Dichloro-benzo-yl)-3-(3,5-dichloro-phen-yl)thio-urea. PMID:21581633
1-(4-Chloro-benzo-yl)-3-(2,4,6-trichloro-phen-yl)thio-urea hemihydrate. PMID:21581602
1-(2,6-Dichloro-benzo-yl)-3-(3-methoxy-phen-yl)thio-urea. PMID:21581601
rac-1-Acetyl-5-benzyl-2-thioxoimidazolidin-4-one. PMID:21581567
3-Fluoro-N-(3-fluoro-benzo-yl)-N-(2-pyrid-yl)benzamide. PMID:21581566
2-(4-Bromo-phen-oxy)-3-isopropyl-5,6,7,8-tetra-hydro-1-benzothieno[2,3-d]pyrimidin-4(3H)-one. PMID:21581373
2,5-Bis(1,1,3,3-tetra-methyl-butyl)thio-phene. PMID:21581366
2,3-Difluoro-N-(2-pyrid-yl)benzamide. PMID:21581364
The cocrystal 10-(2-methyl-4-phenyl-1H-inden-6-yl)-10H-phenothia-zine-10-(2-methyl-7-phenyl-1H-inden-5-yl)-10H-phenothia-zine (0.54/0.46). PMID:21581293
Redetermination of 1-naphthalene-acetic acid. PMID:21581287
Redetermination of 4-nitro-stilbene. PMID:21581240
2-Amino-pyrimidinium hydrogen chloranilate monohydrate. PMID:21581074
N-Cyclo-hexyl-2-fluoro-benzamide. PMID:21581045
1-Cyclo-pentyl-idene-2-(2,4-dinitro-phenyl)-hydrazine. PMID:21581001
3-(4-Methoxy-phen-yl)isochroman-1-one. PMID:21580975
catena-Poly[[[tetra-kis(μ-2-butenoato)dicopper(II)]-μ-2-butenoato-[diaqua-(2-butenoato)holmium(III)]-di-μ-2-butenoato-[diaqua-(2-butenoato)holmium(III)]-μ-2-butenoato] trihydrate]. PMID:21580901
Di-μ-acetato-κO,O':O;κO:O,O'-bis-[(acetato-κO,O')(1,10-phenan-throline-κN,N')cadmium(II)]. PMID:21580889
Bis[1,2-bis-(dimethyl-phosphino)ethane-κP,P']rhodium(I) dichlorido[(1,2,5,6-η)-1,5-cyclo-octa-diene]rhodium(I). PMID:21580855
Dibromidodimethyl-dipyridine-platinum(IV). PMID:21580838
Bis[tris-(1,10-phenanthroline)nickel(II)] tris-[dicyanidoargentate(I)] nitrate 4.2-hydrate. PMID:21580834
1-(4-Bromo-phen-yl)ferrocene. PMID:21580832
1,4-Bis[4-(dimethyl-silyl)phen-yl]benzene. PMID:21580771
(E)-1-(4-Methyl-phen-yl)ethanone [8-(trifluoro-meth-yl)quinolin-4-yl]hydrazone. PMID:21580694
3-Benzoyl-4-hydr-oxy-2H-1,2-benzothia-zine 1,1-dioxide. PMID:21580685
5,5-Dimethyl-2-methyl-seleno-1,3,2-dioxaphospho-rinan-2-one. PMID:21580679
Alaptide from synchrotron powder diffraction data. PMID:21580652
3-(3-Bromo-4-methoxy-phen-yl)-1,5-diphenyl-pentane-1,5-dione. PMID:21580648
5,6,7,8-Tetra-hydro-quinoline 1-oxide hemihydrate. PMID:21580641
(2E)-3-(2-Chloro-6-methyl-3-quinol-yl)-1-(1-naphth-yl)prop-2-en-1-one. PMID:21580606
(1,4,7,10-Tetra-oxacyclo-dodeca-ne)(trideuteroacetonitrile)lithium perchlorate. PMID:21580532
Bis(isopropyl-triphenyl-phospho-nium) di-μ-iodido-bis-[iodidocopper(I)]. PMID:21580528
Bis(3,5-dinitro-benzoato-κO)tetra-methano-lcobalt(II). PMID:21580479
Ethyl (2Z)-2-(3-methoxy-benzyl-idene)-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-1,3-thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate. PMID:21580360
(E)-1,2-Bis(1-propyl-5,6-dimethyl-1H-benzimidazol-2-yl)ethene. PMID:21580350
4-(4-Chloro-phen-yl)piperidin-4-ol. PMID:21580330
N-(2-Fluoro-phen-yl)cinnamamide. PMID:21580305
(Acetato-κO)(2,2'-bipyridine-κN,N')trimethyl-platinum(IV) monohydrate. PMID:21580231
Di-μ-acetato-bis-[(acetato-κO,O')bis-(iso-nicotinamide-κN)copper(II)]. PMID:21580223
Dipotassium zinc tetra-iodate(V) dihydrate. PMID:21580199
N,N'-Dineopentyl-naphthalene-1,8-diamine. PMID:21580147
1,4-Bis(4-bromo-2,6-diisopropyl-phen-yl)-1,4-diaza-buta-1,3-diene. PMID:21580146
2-[2-(Trimethyl-silyl)eth-yl]isoindoline-1,3-dione. PMID:21580106
2-[3-(Methyl-diphenyl-silyl)prop-yl]isoindoline-1,3-dione. PMID:21580105
2-{[(4-Methoxy-phen-yl)dimethyl-silyl]meth-yl}isoindoline-1,3-dione. PMID:21580103
2,4-Dichloro-1-[1-(2,4-dichloro-benz-yl-oxy)eth-yl]benzene. PMID:21580052
6,11-Dihydro-dibenz[b,e]oxepin-11-one. PMID:21580048
An inter-molecular dative B←N bond in 5-(4,4,5,5-tetra-methyl-1,3,2-dioxa-borolan-2-yl)-1,3-thia-zole. PMID:21580045
Bis(2-naphthyl-meth-yl)diphenyl-silane. PMID:21580023
Ethane-1,2-diyl bis-(pyridine-3-car-box-ylate). PMID:21580003
Tris(ethane-1,2-diamine-κN,N')nickel(II) diiodide. PMID:21579912
2-Chloro-N-[4-chloro-2-(2-chloro-benzo-yl)phen-yl]acetamide. PMID:21579901
Chloranilic acid: a redetermination at 100 K. PMID:21579900
(E)-1-(2,4-Dinitro-phen-yl)-2-pentyl-idenehydrazine. PMID:21579891
2-(2-Naphth-yl)-1,3-dioxane. PMID:21579883
4,4-Bis(1H-pyrrol-2-yl)penta-nol. PMID:21579814
(1R,3aR,5aS,6S,8aR,8bR,9aS)-1-Hydr-oxy-6-isopropyl-1,3a,5a-trimethyl-perhydro-cyclo-penta-[a]cyclo-propa[i]naphthalen-4-one. PMID:21579782
Dibenzo[b,e]thiepin-11(6H)-one. PMID:21579777
Valyl benzyl ester chloride. PMID:21579754
2,2'-Dithio-dianiline: a redetermination at 100 K. PMID:21579727
2-[(Cyclo-penta-1,3-dien-2-yl)diphenyl-meth-yl]-1-methyl-1H-imidazole. PMID:21579721
1-Butyl-quinine tetra-fluoro-borate. PMID:21579717
Redetermination of diammonium thio-molybdate. PMID:21579587
2-[(2-Carboxy-phen-yl)disulfan-yl]benzoic acid-4,4'-bipyridyl N,N'-dioxide (1/2). PMID:21579515
3,5-Dicarb-oxy-2,6-dimethyl-pyridinium chloride dihydrate. PMID:21579449
tert-Butyl 4-(2-diazo-acet-yl)piperazine-1-carboxyl-ate. PMID:21579396
(2E)-1-(4-Bromo-phen-yl)-3-(4-fluoro-phen-yl)prop-2-en-1-one. PMID:21579262
(2S*)-2-Ammonio-3-(1H-indol-3-yl)propionate pyridine-2,4-dicarboxylic acid ethanol solvate. PMID:21579175
2-(4-Methoxy-phen-yl)-6-trifluoro-methyl-1H-pyrrolo[3,2-c]quinoline monohydrate. PMID:21579163
Bis[3-(dihydroxy-boryl)anilinium] sulfate. PMID:21579098
Trichlorido{2-[2-(η-cyclo-penta-dien-yl)-2-methyl-prop-yl]-1-trimethyl-silyl-1H-imidazole-κN}titanium(IV) tetra-hydro-furan hemisolvate. PMID:21579034
(5,10,15,20-Tetra-phenyl-porphyrinato-κN)cobalt(II)-18-crown-6 (1/1). PMID:21579007
(E)-3-(4-Chloro-phen-yl)-1-(1-naphth-yl)prop-2-en-1-one. PMID:21578952
2-Carboxy-anilinium bromide monohydrate. PMID:21578947
(3aR,6aR)-1-Phenyl-5-[(R)-1-phenyl-ethyl]-3-[4-(trifluoro-meth-yl)phen-yl]-1,6a-dihydro-pyrrolo[3,4-c]pyrazole-4,6(3aH,5H)-dione. PMID:21578907
Phenazine-naphthalene-1,5-diamine-water (1/1/2). PMID:21578891
2-Isopropyl-5-methyl-cyclo-hexyl 5-acet-oxy-1,3-oxathiol-ane-2-carboxyl-ate. PMID:21578885
β-Cyclo-dextrin 10.41-hydrate. PMID:21578879
Ethyl 2-(3,3-dibutyl-thio-ureido)-4,5,6,7-tetra-hydro-benzo[b]thio-phene-3-carboxyl-ate. PMID:21578823
A cycloaddition product of a chiral maleimide: 4-{(3aS*,6aS*)-4,6-dioxo-1-phenyl-5-[(1R)-1-phenyl-ethyl]-1,3a,4,5,6,6a-hexa-hydro-pyrrolo[3,4-c]pyrazol-3-yl}phenyl acetate. PMID:21578799
Imidazolium 4-amino-benzoate. PMID:21578778
1,5-Dimethyl-3-oxo-2-phenyl-2,3-di-hy-dro-1H-pyrazol-4-aminium 2-hydroxy-benzoate. PMID:21578776
[μ-Bis(diphenyl-arsino)methane-1:2κAs:As']nona-carbonyl-1κC,2κC,3κC-[tris-(4-fluoro-phen-yl)phosphine-3κP]-triangulo-triruthenium(0). PMID:21578643
catena-Poly[[(6,7,9,10,17,18,20,21-octa-hydro-5,8,11,16,19,22-hexa-oxadibenzo[a,j]cyclo-octa-decene)barium]-di-μ-thio-cyanato-[thio-cyanato-diaurate(I)(Au-Au)]-μ-thio-cyanato]. PMID:21578559
(4-Bromo-phen-yl)(1H-indol-7-yl)methanone. PMID:21578509
1-(2-Methyl-5-nitro-phenyl)guanidinium picrate. PMID:21578381
Tris(1-naphth-yl)arsine chloro-form solvate. PMID:21578366
2-Bromo-3-nitro-benzaldehyde. PMID:21578355
(3,5-Dimethyl-pyrazol-1-yl)[5-(3,5-dimethyl-pyrazol-1-ylcarbon-yl)-2-thien-yl]methanone. PMID:21578338
Imidazolium fumarate. PMID:21578315
3,5,7-Trimeth-oxy-2-(4-methoxy-phen-yl)-4H-1-benzopyran-4-one. PMID:21578306
3-Methyl-1,2,4-triazolo[3,4-a]phthalazine monohydrate. PMID:21578298
5,7-Dimeth-oxy-2-(4-methoxy-phen-yl)-4H-1-benzopyran-4-one methanol solvate monohydrate. PMID:21578297
(4-Hydr-oxy-2,5-dimethyl-phen-yl)phenyl-methanone. PMID:21578230
Aquabis[1-hydroxy-2-(imidazol-3-ium-1-yl)-1,1'-ethylidenediphophonato-κO,O']zinc(II) dihydrate. PMID:21578165
Diaqua-bis[1-hydroxy-2-(imidazol-3-ium-1-yl)-1,1'-ethyl-idenediphophonato-κO,O']zinc(II). PMID:21578164
Bis-(benzene-thiol-ato)(2,2'-biquinoline)zinc(II). PMID:21578157
trans-Dichloridotetrakis-[1-(2-hydroxy-ethyl)-1H-tetrazole-κN]cobalt(II). PMID:21578141
(4,7,13,16,21,24-Hexaoxa-1,10-diaza-bicyclo-[8.8.8]hexa-cosa-ne)sodium perchlorate. PMID:21578130
Tricarbon-yl(η-flavone)chromium(0). PMID:21578102
Tricarbon-yl(η-4',7-dimethoxy-iso-flavone)chromium(0). PMID:21578099
1,6-Bis(diphenyl-arsino)hexa-ne. PMID:21578027
4-(2-Chloro-ethyl)morpholinium picrate. PMID:21577891
syn,syn-15,17-Di-2-naphthyl-hexa-cyclo-[10.2.1.1.1.0.0]hepta-decane deuterochloro-form monosolvate. PMID:21577884
4-(4-Chloro-phen-yl)-1-[3-(4-fluoro-benzo-yl)prop-yl]-4-hydroxy-piperidin-1-ium 2,4,6-trinitro-phenolate (haloperidol picrate). PMID:21577866
4-[(E)-(2,4-Difluoro-phen-yl)(hydroxy-imino)meth-yl]piperidinium picrate. PMID:21577832
4-Bromo-2H-1,3-oxazine-2,6(3H)-dione. PMID:21577824
Bis[2-(benzyl-amino)pyridine-κN](2-formyl-6-methoxy-phenolato-κO,O)(nitrato-κO,O')nickel(II). PMID:21577724
Hexaaqua-iron(II) bis-[fac-tribromido-tricarbonyl-ferrate(II)]. PMID:21577693
3-(2-Chloro-ethyl)-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidinium 2,4,6-trinitro-phenolate. PMID:21577604
(Z)-2,2,2-Trichloro-N-cyano-acetamidine. PMID:21577545
Melaminium 2,4,6-trihydroxy-benzoate dihydrate. PMID:21577544
N-(4-Nitro-phen-yl)cinnamamide. PMID:21577491
N-(4-Methoxy-phen-yl)pivalamide. PMID:21577490
Butyl-bis[μ-4-(2,4,6-trimethyl-phenyl-amino)pent-3-en-2-onato][4-(2,4,6-trimethyl-phenyl-amino)pent-3-en-2-onato]dimagnesium. PMID:21577474
Bromido(2,2':6',2''-terpyridine)platinum(II) dibromidoaurate(I) dimethyl sulfoxide solvate. PMID:21577472
Bis(1,10-phenanthroline-5,6-dione-κN,N')silver(I) tetra-fluoridoborate. PMID:21577462
Diazido-bis(5,5'-dimethyl-2,2'-bipyridyl-κN,N')nickel(II) monohydrate. PMID:21577389
Consensus 3D model of μ-opioid receptor ligand efficacy based on a quantitative Conformationally Sampled Pharmacophore. PMID:21563754
4-(5-Amino-1H-1,2,4-triazol-3-yl)pyridinium chloride monohydrate. PMID:21523126
(1RS,6SR)-Ethyl 4-(2,4-dichloro-phen-yl)-6-(4-fluoro-phen-yl)-2-oxocyclo-hex-3-ene-1-carboxyl-ate. PMID:21523109
1-[2-(Pyrazin-2-ylsulfan-yl)eth-yl]pyrazine-2(1H)-thione. PMID:21523088
2-[2-(1H-Imidazol-1-yl)-2-adamant-yl]phenol. PMID:21523069
1-Methyl-piperazine-1,4-diium dipicrate. PMID:21523064
2-(4-Meth-oxy-phen-yl)-4H-1,3,2-benzoxathia-phosphinine 2-sulfide. PMID:21523063
1-[5-(Anthracen-9-yl)-3-(4-nitro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one. PMID:21523061
(1RS,6SR)-Ethyl 4-(4-chloro-phen-yl)-6-(4-fluoro-phen-yl)-2-oxocyclo-hex-3-ene-1-carboxyl-ate toluene hemisolvate. PMID:21523018
cis-Di-μ-oxido-bis-[(N,N-diethyl-dithio-carbamato-κS,S')oxidomolybdenum(V)](Mo-Mo) tetra-hydro-furan monosolvate. PMID:21522931
(1,4,7,10,13,16-Hexaoxacyclo-octa-deca-ne)dimethyl-indium(III) trifluoro-methane-sulfonate. PMID:21522890
Bis(2,4-dimeth-oxy-phen-yl)(phen-yl)phosphine selenide. PMID:21522806
Bis(2-meth-oxy-phen-yl)(phen-yl)phosphine selenide. PMID:21522797
Tris(4-methyl-phen-yl)phosphine selenide. PMID:21522754
Imidazole-imidazolium picrate monohydrate. PMID:21522648
Diiodidobis(triphenyl-phosphine oxide)cadmium. PMID:21522527
N,N,N',N'-Tetra-methyl-ethylene-diammonium tetra-chloridocobaltate(II). PMID:21522515
6-Iodo-2-methyl-1,3-benzothia-zole. PMID:21522376
N-[2-(Acetamido)-eth-yl]-2-hy-droxy-benzamide. PMID:21522324
trans-Dichloridobis(propane-1,3-diamine-κN,N')chromium(III) perchlorate. PMID:21522301
{6,6'-Dimeth-oxy-2,2'-[ethane-1,2-diylbis(nitrilo-methanylyl-idene)]diphenolato}nickel(II) dimethyl-formamide monosolvate. PMID:21522259
A computational evaluation of the mechanism of penicillin-binding protein-catalyzed cross-linking of the bacterial cell wall. PMID:21417389
Data-driven high-throughput prediction of the 3-D structure of small molecules: review and progress. PMID:21417267
Selective anion binding by a cofacial binuclear zinc complex of a Schiff-base pyrrole macrocycle. PMID:21391550
Synthesis and structure of [(η(6)-p-cymene)Ru(2-anthracen-9-ylmethylene-N-ethylhydrazinecarbothioamide)Cl]Cl; biological evaluation, topoisomerase II inhibition and reaction with DNA and human serum albumin. PMID:21347491
X-ray supramolecular structure, NMR spectroscopy and synthesis of 3-methyl-1-phenyl-1H-chromeno[4,3-c]pyrazol-4-ones formed by the unexpected cyclization of 3-[1-(phenyl-hydrazono)ethyl]-chromen-2-ones. PMID:21258298
Solid-State Forms of β-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be? PMID:21218174
Antalarmin. PMID:21203337
Hoodigogenin A from Hoodia gordonii. PMID:21203331
Tetra-kis(1,2-dimethoxy-ethane-κO,O')ytterbium(II) bis-(μ(2)-phenyl-selenolato-κSe:Se)bis-[bis-(phenyl-selenolato-κSe)mercurate(II)]. PMID:21203084
catena-Poly[[bis-[1-(2-hydroxy-ethyl)-1H-tetra-zole-κN]copper(II)]-di-μ-chlorido]: a powder study. PMID:21203033
Bis(O,O'-diphenethyl dithio-phosphato-κS,S')bis-(4-methyl-pyridine-κN)nickel(II). PMID:21203014
9,10-Dihydr-oxy-4,4-dimethyl-5,8-dihydro-anthracen-1(4H)-one. PMID:21202942
Redetermination of 2,4,6-tricyclo-hexyl-1,3,5-trioxane. PMID:21202930
(1-Bromo-naphthalen-2-yl)acetonitrile. PMID:21202915
N,N'-Bis(2-hydroxy-ethyl)benzene-1,4-dicarboxamide. PMID:21202909
rac-(1S,2R)-Diethyl 6-hydr-oxy-1-(4-methoxy-phen-yl)-3-oxo-2,3-di-hydro-1H-benzo[f]chromen-2-yl]-phospho-nate. PMID:21202876
2-(4,5,6,7,8,9-Hexahydro-6a-aza-phenyl-en-2-ylmethyl-ene)indan-1,3-dione. PMID:21202841
Tetra-kis(dihydrogen pefloxacinium) di-μ(2)-chlorido-bis-[tetra-chloridobismuthate(III)] tetra-chloride octa-hydrate. PMID:21202786
Cadmium sulfite hexahydrate revisited. PMID:21202728
(2E)-2-(2,4-Dichloro-phenyl-sulfon-yl)-3-(4-methyl-anilino)-3-(methyl-sulfan-yl)acrylonitrile. PMID:21202710
(2E)-2-(2,4-Dichloro-phenyl-sulfon-yl)-3-(3-methoxy-anilino)-3-(methyl-sulfan-yl)acrylonitrile. PMID:21202709
cis-9,10-Bis(bromo-meth-yl)-1,4,5,8-tetra-oxadeca-lin. PMID:21202679
2-Amino-4-methyl-pyridinium 4-amino-benzoate. PMID:21202640
Ethyl 6-ethoxy-carbonyl-methyl-4-(2-hydroxy-phen-yl)-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate. PMID:21202607
Tetra-kis(1,1,1-trifluoro-acetyl-acetonato-κO,O')hafnium(IV) toluene disolvate. PMID:21202519
Tetra-n-butyl-ammonium iodido(pyrrolidine-1-carbodithio-ato-κS,S')(tris-tert-butoxy-silanethiol-ato-κS)cadmate(II). PMID:21202513
catena-Poly[[diaqua-manganese(II)]-di-μ-pyridine-3-sulfonato-κN:O;κO:N]. PMID:21202458
Disodium zinc bis-(sulfate) tetra-hydrate (zinc astrakanite) revisited. PMID:21202433
N-(3-Chloro-phen-yl)maleimide. PMID:21202413
Bis[4-(dimethyl-amino)phen-yl]diazene oxide. PMID:21202360
6-(2-Methoxy-benzyl-amino)purine. PMID:21202313
2,2'-(Imino-dimethyl-ene)dibenz-imid-azol-ium bis-(perchlorate) methanol solvate. PMID:21202284
Chlorido(ethyl-diphenyl-phosphine-κP)(1-pyrrolidinecarbodithio-ato-κS,S')nickel(II). PMID:21202265
Bis(benzo-15-crown-5-κO)strontium bis-(triiodide). PMID:21202264
Tetrakis(thiourea-κS)palladium(II) dithio-cyanate. PMID:21202232
Bis(5-amino-4-amino-carbonyl-1H-imid-azol-3-ium) (5-amino-4-amino-carbonyl-1H-imidazol-3-ium-κO)-di-μ-chlorido-hepta-chlorido-dibismuth(III) mono-hydrate. PMID:21202193
(Carbonyl-1κC)bis-[2,3(η)-cyclo-penta-dien-yl][μ(3)-(S-methyl trithio-carbonato)methylidyne-1:2:3κC,S'':C:C](triphenyl-phosphine-1κP)(μ(3)-sulfido-1:2:3κS)dicobalt(II)iron(II) trifluoro-methane-sulfonate. PMID:21202187
(meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetra-azacyclo-tetra-deca-ne)nickel(II) bis-(O,O'-dibenzyl dithio-phosphate). PMID:21202177
Redetermination of the borax structure from laboratory X-ray data at 145 K. PMID:21202161
Ethyl 2-[(Z)-3-chloro-benzyl-idene]-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-1,3-thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate. PMID:21202129
(E)-2-(2-Fluoro-benzyl-idene)butanoic acid. PMID:21202123
7-Nitro-5H-1-benzothio-pyrano[2,3-b]pyridin-5-one. PMID:21202120
2,3,4-Tribromo-thio-phene. PMID:21202100
1,3-diphenylisobenzofuran. PMID:21202078
1-Methyl-6-nitro-1H-benzimidazole. PMID:21202065
2-(1H-1,2,3-Benzotriazol-1-yl)-N'-cyclo-pentyl-ideneacetohydrazide. PMID:21202052
catena-Poly[[diaquacadmium(II)]bis-(μ-pyridine-3-sulfonato)-κN:O;κO:N]. PMID:21202035
4-[(E)-2-Ferrocenylethen-yl]-1,8-naphthalic anhydride. PMID:21202023
6-(2-Chloro-benzyl-amino)purinium tetra-chlorido(dimethyl sulfoxide-κO)(nitrosyl-κN)ruthenate(III) monohydrate. PMID:21202003
(2,2'-Bipyridine-κN,N'){[(3-meth-oxy-2-oxidobenzyl-idene-κO)hydrazono]methano-lato-κN,O}dimethyl-tin(IV). PMID:21201994
Potassium sodium (2R,3R)-tartrate tetra-hydrate: the paraelectric phase of Rochelle salt at 105 K. PMID:21201980
(E)-2-[4-(Dimethyl-amino)styr-yl]-1-methyl-quinolinium 4-methoxy-benzene-sulfonate monohydrate. PMID:21201973
4-(Dimethyl-amino)pyridinium 4-toluene-sulfonate. PMID:21201959
1-Methyl-4-[(E)-2-(2-thien-yl)ethen-yl]pyridinium 4-chloro-benzene-sulfonate. PMID:21201916
3,8-Bis(4-chloro-phen-yl)-4,7-dimethyl-tricyclo-[4.2.2.0]deca-3,7-diene. PMID:21201888
[2-(Phenyl-diazen-yl)pyrrolato]bis(2-pyridylphen-yl)iridium(III). PMID:21201873
5-Methyl-1-phenyl-1H-1,2,3-triazole-4-carboxylic acid. PMID:21201814
(2S,3S)-3-(4-Chloro-phen-yl)-8-methyl-tropane-2-carboxylic acid. PMID:21201715
(2,2-Bipyrid-yl)bis-(η-penta-methyl-cyclo-penta-dien-yl)strontium(II). PMID:21201592
3,4-Bis(4-nitro-phen-yl)-1,2,5-oxadiazole 2-oxide. PMID:21201530
2-{3-Cyano-5,5-dimethyl-4-[4-(piperidin-1-yl)buta-1,3-dien-yl]-2,5-dihydro-furan-2-yl-idene}malononitrile. PMID:21201523
l-Glutamic acid hydro-chloride at 153 K. PMID:21201473
Cyclo(l-tyrosyl-l-tryptophanyl) dimethylformamide solvate. PMID:21201463
Three-centre hydrogen bonds in triphenyl-phosphine oxide-hydro-quinone (1/1). PMID:21201399
Di-μ-hydroxido-κO:O-μ-trifluoro-methane-sulfonato-κO:O'-bis-[(5,5'-dimethyl-2,2-bipyridine-κN,N')(η-penta-methyl-cyclo-penta-dien-yl)ytterbium(III)] tetra-phenyl-borate 5,5'-dimethyl-2,2-bipyridine. PMID:21201376
Acetato(1,10-phenanthroline-5,6-dione)silver(I) trihydrate. PMID:21201351
(μ-5-Carboxy-benzene-1,3-dicarboxyl-ato-κO:O)bis-[bis-(2,2'-bipyridine-κN,N')copper(II)] 5-carboxy-benzene-1,3-dicarboxyl-ate 2,2'-bipyridine solvate trideca-hydrate. PMID:21201338
Bis(dihydrogen norfloxacinium) tri-μ(2)-chlorido-bis-[trichloridobismuthate(III)] chloride dihydrate. PMID:21201333
Poly[[μ(2)-aqua-tetraaquahexakis(μ(4)-naph-thalene-2,6-dicarboxylato)tetra-holmium(III)] 1.75-hydrate]. PMID:21201301
Methyl 3-hydr-oxy-4-oxo-3,4-dihydro-2H-1,2-benzothia-zine-3-carboxyl-ate 1,1-dioxide monohydrate. PMID:21201237
tert-Butyl 3-oxo-2-oxa-5-aza-bicyclo-[2.2.1]heptane-5-carboxyl-ate. PMID:21201231
N-(4-Chloro-phen-yl)maleimide. PMID:21201190
Methyl 2,5-dichloro-benzoate. PMID:21201170
Tetra-aquabis-(2-sulfamoylbenzoato)manganese(II). PMID:21201036
Penta-carbonyl-2κC-chlorido-1κCl-bis-[1(η)-cyclo-penta-dien-yl][μ(2)-oxido(meth-yl)methyl-ene-1:2κO:C]tungsten(0)zirconium(IV). PMID:21201008
Ethyl (E)-3-anilino-2-cyano-3-mercaptoacrylate. PMID:21200951
Bis(tetra-methyl-amonium) bis-(2,4,5-carboxy-benzoate)-benzene-1,2,4,5-tetra-carboxylic acid (1/1). PMID:21200946
2,3,4-Triacet-oxy-1-[5-(1,2,3,4-tetra-acetoxy-butyl)pyrazin-2-yl]butyl acetate. PMID:21200926
2,3,10,11-Tetra-meth-oxy-6,7,14,15-tetra-hydro-6,14-methano-cyclo-octa-[1,2-b;5,6-b']diquinoline. PMID:21200923
1,2-Bis(2-chloro-benzyl-idene)hydrazine. PMID:21200911
S-2-(Adamant-1-yl)-4-methyl-phenyl N,N-dimethyl-thio-carbamate. PMID:21200884
3H-2,1-Benzoxaborole-1-spiro-4'-(5-oxa-3a-aza-4-borapyrene). PMID:21200876
2-(9H-Fluoren-9-ylidenemeth-yl)thio-phene. PMID:21200839
5-[(9H-Fluoren-9-yl-idene)meth-yl]furan-2-carbonitrile. PMID:21200838
2,4-Diamino-6-methyl-1,3,5-triazine methanol solvate. PMID:21200833
Tetra-phenyl-phospho-nium hydrogen oxalate. PMID:21200809
1-Hydr-oxy-1,1,3,3,3-penta-phenyl-disiloxane, [Si(2)O(OH)(Ph)(5)], at 100 K. PMID:21200804
(Z)-N-[2-(Dimethyl-ammonio)eth-yl]thio-acetamide chloride. PMID:21200796
Di-tert-butyl 2-benzoyl-hydrazine-1,1-dicarboxyl-ate. PMID:21200770
Indole-3-thio-uronium iodide. PMID:21200760
Cinchonidinium chloride monohydrate. PMID:21200758
Ethyl 3-(6-phenyl-4λ-1,2-dithiolo[1,5-b][1,2,4]dithia-zol-2-yl)propanoate. PMID:21200742
(E)-2-(2,6-Dichloro-phen-yl)-2-(phenyl-imino)acetamide. PMID:21200736
3-[(Z)-(4-Diethyl-amino-6-oxocyclo-hexa-2,4-dien-1-yl-idene)methyl-amino]benzoic acid. PMID:21200729
2-(4,5-Dihydro-1,3-oxazol-2-yl)quinoline. PMID:21200719
(E)-3-Bromo-N-(1,3-oxazolidin-2-yl-idene)benzamide. PMID:21200671
trans-Chlorido[6-chloro-4-(4-methoxy-benz-yl)-3-oxo-3,4-dihydro-pyrazin-2-yl]-bis-(triphenyl-phosphine)palladium(II). PMID:21200660
trans-Bis[1,2-bis-(dimethyl-phosphino)-ethane]-bromido-nitrosyl-tungsten(0). PMID:21200584
Bis(pyridinium) trans-tetrachlorido-dioxidouranate(VI) dioxane solvate. PMID:21200581
(1,10-Phenanthroline-κN,N')bis-(2,2,6,6-tetra-methyl-heptane-3,5-dionato-κO,O')nickel(II). PMID:21200575
Dichlorido(3,5-dimethyl-1H-pyrazole)[(3,5-dimethyl-1H-pyrazol-1-yl)(o-tol-yl)methanone]palladium(II). PMID:21200554
{1-[1-(3-Carboxy-propanamido)eth-yl]-1',2-bis-(diphenyl-phosphino)ferrocene-κP,P'}dichloridoplatinum(II) dichloro-methane 1.25-solvate. PMID:21200513
Bis(tetra-phenyl-phospho-nium) bis-[N-(octyl-sulfon-yl)dithio-carbimato(2-)-κS,S']-nickelate(II). PMID:21200502
Poly[hexa-aqua-bis(μ(3)-naphthalene-2,6-dicarboxyl-ato)(μ(2)-naphthalene-2,6-dicarboxyl-ato)diholmium(III)]. PMID:21200496
Dibromidotetra-kis(1H-indazole-κN)copper(II). PMID:21200468
Geometric properties of nucleic acids with potential for autobuilding. PMID:21173468
Development of CHARMM polarizable force field for nucleic acid bases based on the classical Drude oscillator model. PMID:21166469
Quantitative structure-activity relationship analysis of β-amyloid aggregation inhibitors. PMID:21165759
Geometries of stacking interactions between phenanthroline ligands in crystal structures of square-planar metal complexes. PMID:21161558
On the complexity of Engh and Huber refinement restraints: the angle τ as example. PMID:21123875
Molecular and statistical modeling of reduction peak potential and lipophilicity of platinum(IV) complexes. PMID:21080205
Glutathione complex formation with mercury(II) in aqueous solution at physiological pH. PMID:21073204
On the origin of fluorescence in bacteriophytochrome infrared fluorescent proteins. PMID:21047084
Structural study of biologically significant ligands with major birch pollen allergen Betv1 by docking and molecular dynamics simulation. PMID:20978606
Metalloporphyrin intercalation in liposome membranes: ESR study. PMID:20963616
Differential reactivity between two copper sites in peptidylglycine α-hydroxylating monooxygenase. PMID:20958070
Applications of the Cambridge Structural Database in chemical education. PMID:20877495
CHARMM additive all-atom force field for glycosidic linkages in carbohydrates involving furanoses. PMID:20845956
Docking of the alkaloid geissospermine into acetylcholinesterase: a natural scaffold targeting the treatment of Alzheimer's disease. PMID:20844909
On catalytic preorganization in oxyanion holes: highlighting the problems with the gas-phase modeling of oxyanion holes and illustrating the need for complete enzyme models. PMID:20825150
Comparison between the orthorhombic and tetragonal forms of the heptamer sequence d[GCG(xT)GCG]/d(CGCACGC). PMID:20823518
Structure of a stacked anthraquinone-DNA complex. PMID:20823516
Preference for bridging versus terminal ligands in magnesium dimers. PMID:20820825
Enantiomerically pure trans-beta-lactams from alpha-amino acids via compact fluorescent light (CFL) continuous-flow photolysis. PMID:20698705
ATP and its N⁶-substituted analogues: parameterization, molecular dynamics simulation and conformational analysis. PMID:20668896
Supramolecular coordination assemblies constructed from multifunctional azole-containing carboxylic acids. PMID:20657495
Synthesis and crystallographic analysis of meso-2,3-difluoro-1,4-butanediol and meso-1,4-dibenzyloxy-2,3-difluorobutane. PMID:20625521
Using a conformation-dependent stereochemical library improves crystallographic refinement of proteins. PMID:20606264
Polarizable empirical force field for sulfur-containing compounds based on the classical Drude oscillator model. PMID:20575015
Tautomerism and magnesium chelation of HIV-1 integrase inhibitors: a theoretical study. PMID:20533499
Three-coordinate terminal imidoiron(III) complexes: structure, spectroscopy, and mechanism of formation. PMID:20524625
Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV). PMID:20505966
Synthesis and characterization of free-base, copper, and nickel isocorroles. PMID:20499899
Crystal structure of fatty acid amide hydrolase bound to the carbamate inhibitor URB597: discovery of a deacylating water molecule and insight into enzyme inactivation. PMID:20493882
NCAD, a database integrating the intrinsic conformational preferences of non-coded amino acids. PMID:20455555
Sequence inversion and phenylalanine surrogates at the beta-turn enhance the antibiotic activity of gramicidin S. PMID:20411945
Annular tautomerism: experimental observations and quantum mechanics calculations. PMID:20364360
A medicinal chemist's guide to molecular interactions. PMID:20345171
So you think you understand tautomerism? PMID:20309607
The RNA backbone plays a crucial role in mediating the intrinsic stability of the GpU dinucleotide platform and the GpUpA/GpA miniduplex. PMID:20223772
The Anopheles gambiae odorant binding protein 1 (AgamOBP1) mediates indole recognition in the antennae of female mosquitoes. PMID:20208991
Strong asymmetric hydrogen bonding in 2-(oxamoylamino)ethylammonium oxamate-oxamic acid (1/1). PMID:20203413
Hydrogen-bonding patterns in two aroylthiocarbamates and two aroylimidothiocarbonates. PMID:20203412
(E)-N-{[6-chloro-4-(4-chlorophenyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl]methylene}benzene-1,2-diamine: a three-dimensional framework structure built from only two hydrogen bonds. PMID:20203411
p-Phenylenediamine and its dihydrate: two-dimensional isomorphism and mechanism of the dehydration process, and N-H...N and N-H...pi interactions. PMID:20203409
Dihydrogen phosphate mediated supramolecular frameworks in 2- and 4-chloroanilinium dihydrogen phosphate salts. PMID:20203405
2-Amino-5-(3,4-dimethoxybenzylidene)-1-methylimidazol-4(5H)-one N,N-dimethylformamide monosolvate. PMID:20203403
The ansa-zirconocene [bis(eta(5)-cyclopentadienyl)phenylphosphine]dichloridozirconium(IV). PMID:20203402
A copper-polyol complex: [Na2(C2H6O2)6][Cu(C2H4O2)2]. PMID:20203401
2-(Diphenylphosphinoylmethyl)pyrrole-2-(diphenylphosphinomethyl)pyrrole (0.43/0.57) and tetrachlorido(5-diphenylphosphinomethyl-2H-pyrrole-kappa(2)N,P)titanium(IV). PMID:20203400
Hydrogen-bonded network structures in dipyridinium, bis(2-methylpyridinium), bis(3-methylpyridinium) and bis(4-methylpyridinium) dioxidobis(oxydiacetato)uranate(VI). PMID:20203398
Mono- and bis-tolylterpyridine iridium(III) complexes. PMID:20203396
Tetrakis(mu2-4-aminobenzoato)di-mu3-oxido-tetrakis[dibutyltin(IV)]. PMID:20203395
Two polymorphs of chlorido(cyclohexyldiphenylphosphine)gold(I). PMID:20203394
Iron and Cobalt Complexes of 2,6-Diacetylpyridine-bis(R-thiosemicarbazone) (R=H, phenyl) Showing Unprecedented Ligand Deviation from Planarity. PMID:20161238
CHARMM Additive All-Atom Force Field for Glycosidic Linkages between Hexopyranoses. PMID:20161005
CHARMM Additive All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates and Inositol. PMID:20160980
Organometallic ruthenium complexes with thiosemicarbazone ligands: Synthesis, structure and cytotoxicity of [(eta-p-cymene)Ru(NS)Cl] (NS = 9-anthraldehyde thiosemicarbazones). PMID:20160909
QM/MM X-ray refinement of zinc metalloenzymes. PMID:20116858
Oxygenation of cobalt porphyrinates: coordination or oxidation? PMID:20104874
Crystallographic characterization of N-oxide tripod amphiphiles. PMID:20095541
Supramolecular synthesis based on a combination of hydrogen- and halogen bonds. PMID:20046941
Cyanoximes as effective and selective co-crystallizing agents. PMID:20046916
Cadmium(II) complex formation with glutathione. PMID:20035360
DG-AMMOS: a new tool to generate 3d conformation of small molecules using distance geometry and automated molecular mechanics optimization for in silico screening. PMID:19912625
Structural relationships in the solid state of the anti-chagas agent (E)-phenylethenylbenzofuroxan. PMID:19902372
Insight into the structures of [M(C(5)H(4)I)(CO)(3)] and [M(2)(C(12)H(8))(CO)(6)] (M = Mn and Re) containing strong I...O and pi(CO)-pi(CO) interactions. PMID:19893226
Intermolecular shielding contributions studied by modeling the (13)C chemical-shift tensors of organic single crystals with plane waves. PMID:19831448
Pseudomerohedrally twinned monoclinic structure of unfolded 'free' nonactin: comparative analysis of its large conformational change upon encapsulation of alkali metal ions. PMID:19805886
3-[(E)-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)iminomethyl]quinolin-2(1H)-one: chains built by pi-stacking of hydrogen-bonded R(2)(2)(8) dimers. PMID:19805879
Revisiting the planarity of nucleic acid bases: Pyramidilization at glycosidic nitrogen in purine bases is modulated by orientation of glycosidic torsion. PMID:19786496
Different hydrogen-bonded structures in three 2-thienyl-substituted tetrahydro-1,4-epoxy-1-benzazepines. PMID:19726868
Sterically shielded pyramidal amino groups in two 4,4'-(arylmethylene)bis(6-allyl-3-chloro-2-methylaniline) derivatives. PMID:19726866
(E)-3-(4-methylphenyl)-2-(2-thienyl)acrylonitrile has Z' = 0.75 in the space group C2/m: fourfold disordered molecules lie in channels enclosed by fully ordered molecules. PMID:19726858
5-Nitro-N4,N6-diphenylpyrimidine-4,6-diamine: polarized molecules linked into pi-stacked chains via three-centre C-H...(O)2 hydrogen bonds. PMID:19726856
CHARMM additive all-atom force field for aldopentofuranoses, methyl-aldopentofuranosides, and fructofuranose. PMID:19694450
The nucleoside analogue D-carba T blocks HIV-1 reverse transcription. PMID:19678643
Polymorphism and phase transition behavior of 6,6'-bis(chloromethyl)-1,1',4,4'-tetramethyl-3,3'-(p-phenylenedimethylene)bis(piperazine-2,5-dione). PMID:19652319
Synthesis and conformational analysis of locked carbocyclic analogues of 1,3-diazepinone riboside, a high-affinity cytidine deaminase inhibitor. PMID:19618900
Benefits of structural genomics for drug discovery research. PMID:19594422
Synthesis and investigations of double-pharmacophore ligands for treatment of chronic and neuropathic pain. PMID:19540763
Inhibition of human steroid 5beta-reductase (AKR1D1) by finasteride and structure of the enzyme-inhibitor complex. PMID:19515843
Pharmaceutical Cocrystals and Their Physicochemical Properties. PMID:19503732
3-[1-(4-Sulfamoylphenyl)-5-p-tolyl-1H-pyrazol-3-yl]propanoic acid and 3-[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)-1H-pyrazol-3-yl]propanoic acid-dichloromethane-diethyl ether-water (2/0.72/1/1). PMID:19498242
Cleavage of Ni-(mu(2)-S)-Ni bridges in dinuclear nickel(II) dithiolate pincer complexes and related reactions. PMID:19459662
Conformational variability of benzamidinium-based inhibitors. PMID:19435349
How large is the metabolome? A critical analysis of data exchange practices in chemistry. PMID:19415114
The X-ray structure of RU486 bound to the progesterone receptor in a destabilized agonistic conformation. PMID:19372222
From small structural modifications to adjustment of structurally dependent properties: 1-methyl-3,5-bis[(E)-2-thienylidene]-4-piperidone and 3,5-bis[(E)-5-bromo-2-thienylidene]-1-methyl-4-piperidone. PMID:19346612
Methyl 2-methoxy-7-(4-methylbenzoyl)-4-oxo-6-p-tolyl-4H-furo[3,2-c]pyran-3-carboxylate:A combined experimental and theoretical investigation. PMID:19263095
Structural Model Studies for the High-Valent Intermediate Q of Methane Monooxygenase from Broken-Symmetry Density Functional Calculations. PMID:19262682
The structural basis for recognition of the PreQ0 metabolite by an unusually small riboswitch aptamer domain. PMID:19261617
Theoretical study of spin-spin coupling across the hydrogen (O-H...N) bond in adenosine derivatives. PMID:19238462
Structural characterization of the molecular events during a slow substrate-product transition in orotidine 5'-monophosphate decarboxylase. PMID:19236876
Analysis and validation of carbohydrate three-dimensional structures. PMID:19171971
Structure validation in chemical crystallography. PMID:19171970
Therapeutic index of gramicidin S is strongly modulated by D-phenylalanine analogues at the beta-turn. PMID:19132829
A generalized knowledge-based discriminatory function for biomolecular interactions. PMID:19127590
Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator. PMID:19090564
Accommodation of an N-(deoxyguanosin-8-yl)-2-acetylaminofluorene adduct in the active site of human DNA polymerase iota: Hoogsteen or Watson-Crick base pairing? PMID:19072536
Photophysics and dihedral freedom of the chromophore in yellow, blue, and green fluorescent protein. PMID:19067572
Synthesis and structural characterization of the 5-(2-haloethyl)pyrimidines--hydrogen-bonded chains in alpha-(1-carbamyliminomethylene)-gamma-butyrolactone. PMID:19002079
The role of molecular modeling in the design of analogues of the fungicidal natural products crocacins A and D. PMID:18996700
Orthogonal dipolar interactions between amide carbonyl groups. PMID:18981424
Polarizable empirical force field for the primary and secondary alcohol series based on the classical Drude model. PMID:18802495
Wanted: unique names for unique atom positions. PDB-wide analysis of diastereotopic atom names of small molecules containing diphosphate. PMID:18793461
Hydrogen bonding influence of 1,10-phenanthroline on five-coordinate high-spin imidazole-ligated iron(II) porphyrinates. PMID:18783213
Structural and biochemical studies of TREX1 inhibition by metals. Identification of a new active histidine conserved in DEDDh exonucleases. PMID:18780819
Short strong hydrogen bonds in proteins: a case study of rhamnogalacturonan acetylesterase. PMID:18645234
Data mining of metal ion environments present in protein structures. PMID:18614239
Structural effects of nucleobase variations at key active site residue Ade38 in the hairpin ribozyme. PMID:18596253
Additive empirical force field for hexopyranose monosaccharides. PMID:18470966
The reactivity patterns of low-coordinate iron-hydride complexes. PMID:18444648
Crystal structure of human liver Delta4-3-ketosteroid 5beta-reductase (AKR1D1) and implications for substrate binding and catalysis. PMID:18407998
Accurate stereochemistry for two related 22,26-epiminocholestene derivatives. PMID:18391392
Alpha-tocopheryl succinate induces apoptosis by targeting ubiquinone-binding sites in mitochondrial respiratory complex II. PMID:18372923
Analysis of solvent content and oligomeric states in protein crystals--does symmetry matter? PMID:18359856
The non-gastric H,K-ATPase as a tool to study the ouabain-binding site in Na,K-ATPase. PMID:18324411
Characterization of Cu(II)-ACC complexes and conversion of the bound ACC into ethylene in the presence of hydrogen peroxide. detection of a brown intermediate at low temperature. PMID:18274607
Hydrogen bonding effects on the electronic configuration of five-coordinate high-spin iron(II) porphyrinates. PMID:18271587
Effects of fluoro substitution on 4-bromodiphenyl ether (PBDE 3). PMID:18204217
Influence of the incorporation of a cyclohexenyl nucleic acid (CeNA) residue onto the sequence d(CGCGAATTCGCG). PMID:18160414
Protein crystallography for non-crystallographers, or how to get the best (but not more) from published macromolecular structures. PMID:18034855
Alkali-metal-mediated manganationII of functionalized arenes and applications of ortho-manganated products in Pd-catalyzed cross-coupling reactions with iodobenzene. PMID:18033708
Microwave assisted synthesis of molybdenum and tungsten tetracarbonyl complexes with a pyrazolylpyridine ligand. Crystal structure of cis-[Mo(CO)4{ethyl[3-(2-pyridyl)-1-pyrazolyl]acetate}]. PMID:18007398
Synthesis and structural characterization of 1- and 2-substituted indazoles: ester and carboxylic acid derivatives. PMID:18007393
Synthesis and structure of a sodium complex of an aromatic beta-diketone and pyrazolylpyridine. PMID:17971724
Normal-mode-analysis-monitored energy minimization procedure for generating small-molecule bound conformations. PMID:17925873
Unusual Cu(I)/Ag(I) coordination of Escherichia coli CusF as revealed by atomic resolution crystallography and X-ray absorption spectroscopy. PMID:17893365
Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements. PMID:17828561
Zinc complexes of the biomimetic N,N,O ligand family of substituted 3,3-bis(1-alkylimidazol-2-yl)propionates: the formation of oxalate from pyruvate. PMID:17828423
Mechanism of inhibition of human secretory phospholipase A2 by flavonoids: rationale for lead design. PMID:17701137
Incorporation of thiolate donation using 2,2'-dithiodibenzaldehyde: complexes of a pentadentate N2S3 ligand with relevance to the active site of Co nitrile hydratase. PMID:17698201
Accurate reproduction of 161 small-molecule complex crystal structures using the EUDOC program: expanding the use of EUDOC to supramolecular chemistry. PMID:17565384
A comparison of vanadate to a 2'-5' linkage at the active site of a small ribozyme suggests a role for water in transition-state stabilization. PMID:17488874
Crystal structure of human arginase I complexed with thiosemicarbazide reveals an unusual thiocarbonyl mu-sulfide ligand in the binuclear manganese cluster. PMID:17469833
Solution structure and dynamics of DNA duplexes containing the universal base analogues 5-nitroindole and 5-nitroindole 3-carboxamide. PMID:17438041
Structural analysis of charge discrimination in the binding of inhibitors to human carbonic anhydrases I and II. PMID:17407288
Discovering structural motifs using a structural alphabet: application to magnesium-binding sites. PMID:17389049
Polarizable empirical force field for aromatic compounds based on the classical drude oscillator. PMID:17388420
Copper(II) cyclam-based complexes for radiopharmaceutical applications: synthesis and structural analysis. PMID:17308678
Using a pharmacophore representation concept to elucidate molecular similarity of dopamine antagonists. PMID:17295120
Ultrafast de novo docking combining pharmacophores and combinatorics. PMID:17265098
Predicting the oxidative metabolism of statins: an application of the MetaSite algorithm. PMID:17253156
Quantitative geometric descriptions of the belt iron atoms of the iron-molybdenum cofactor of nitrogenase and synthetic iron(II) model complexes. PMID:17198413
HIV-1 reverse transcriptase structure with RNase H inhibitor dihydroxy benzoyl naphthyl hydrazone bound at a novel site. PMID:17184135
The structural basis for the mutagenicity of O(6)-methyl-guanine lesions. PMID:17179038
Binding of uridine 5'-diphosphate in the "basic patch" of the zinc deacetylase LpxC and implications for substrate binding. PMID:17176043
An introduction to stereochemical restraints. PMID:17164527
Three dimensional model of severe acute respiratory syndrome coronavirus helicase ATPase catalytic domain and molecular design of severe acute respiratory syndrome coronavirus helicase inhibitors. PMID:16972168
Do benzodiazepines mimic reverse-turn structures? PMID:16972167
Empirically augmented density functional theory for predicting lattice energies of aspirin, acetaminophen polymorphs, and ibuprofen homochiral and racemic crystals. PMID:16927187
From the similarity analysis of protein cavities to the functional classification of protein families using cavbase. PMID:16697007
Molecular recognition. 1. Crystal structures of hexaazamacrocyclic amines containing p-xylylene spacers and their adducts with acids. PMID:16551374
Ultrahigh resolution crystal structures of human carbonic anhydrases I and II complexed with "two-prong" inhibitors reveal the molecular basis of high affinity. PMID:16506782
Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculations. PMID:16465508
Depth profiling of compression-induced disorders and polymorphic transition on tablet surfaces with grazing incidence X-ray diffraction. PMID:16463008
Structural basis for metal binding specificity: the N-terminal cadmium binding domain of the P1-type ATPase CadA. PMID:16388822
The environment of amide groups in protein-ligand complexes: H-bonds and beyond. PMID:16344948
Validated ligand mapping of ACE active site. PMID:16307311
Influence of conformation on the representation of small flexible molecules at low resolution: alignment of endothiapepsin ligands. PMID:16292612
Characterization of retinaldehyde dehydrogenase 3. PMID:16241904
The x-ray crystal structure of lysine-2,3-aminomutase from Clostridium subterminale. PMID:16166264
Molecular properties of ibuprofen and its solid dispersions with Eudragit RL100 studied by solid-state nuclear magnetic resonance. PMID:16132368
Evaluating molecular similarity using reduced representations of the electron density. PMID:15889291
An improved thermoanalytical approach to quantifying trace levels of polymorphic impurity in drug powders. PMID:15848004
Calpha-H...O = C hydrogen bonds contribute to the specificity of RGD cell-adhesion interactions. PMID:15710040
Force-field parametrization and molecular dynamics simulations of Congo red. PMID:15143802
Molecular reactivity of busulfan through its experimental electrostatic properties in the solid state. PMID:15139516
The Peptaibol Database: a database for sequences and structures of naturally occurring peptaibols. PMID:14681489
Crystal structure of human alpha-tocopherol transfer protein bound to its ligand: implications for ataxia with vitamin E deficiency. PMID:14657365
Base pair analogs in the gas phase. PMID:14612563
How does cyanide inhibit superoxide reductase? Insight from synthetic FeIIIN4S model complexes. PMID:12655068
Phospholipids showing complex bilayer phase transitions. II. Four sulfur-containing phosphatidylcholines. PMID:2289289

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More detailed information about this field from each metasource.

atomic coordinate
metasource: Fairsharing.org
version: FAIRsharing.org: CSD; The Cambridge Structural Database; DOI: https://doi.org/10.25504/FAIRsharing.vs7865; Last edited: Feb. 23, 2021, 1:25 p.m.; Last accessed: Jan 03 2022 7:08 p.m.

molecular structure
metasource: Fairsharing.org
version: FAIRsharing.org: CSD; The Cambridge Structural Database; DOI: https://doi.org/10.25504/FAIRsharing.vs7865; Last edited: Feb. 23, 2021, 1:25 p.m.; Last accessed: Jan 03 2022 7:08 p.m.

protein structure
metasource: Fairsharing.org
version: FAIRsharing.org: CSD; The Cambridge Structural Database; DOI: https://doi.org/10.25504/FAIRsharing.vs7865; Last edited: Feb. 23, 2021, 1:25 p.m.; Last accessed: Jan 03 2022 7:08 p.m.

structure
metasource: Fairsharing.org
version: FAIRsharing.org: CSD; The Cambridge Structural Database; DOI: https://doi.org/10.25504/FAIRsharing.vs7865; Last edited: Feb. 23, 2021, 1:25 p.m.; Last accessed: Jan 03 2022 7:08 p.m.

x-ray diffraction
metasource: Fairsharing.org
version: FAIRsharing.org: CSD; The Cambridge Structural Database; DOI: https://doi.org/10.25504/FAIRsharing.vs7865; Last edited: Feb. 23, 2021, 1:25 p.m.; Last accessed: Jan 03 2022 7:08 p.m.

structure databases
metasource: Nucleic Acid Research database catalogue
version: extracted_at: 2022-11-04T11:16:25.468657

small molecules
metasource: Nucleic Acid Research database catalogue
version: extracted_at: 2022-11-04T11:16:25.468657

chemistry
metasource: re3data.org
version: re3data.org: The Cambridge Structural Database; editing status 2021-09-03; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R36011 last accessed: 2022-11-04

crystallography
metasource: re3data.org
version: re3data.org: The Cambridge Structural Database; editing status 2021-09-03; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R36011 last accessed: 2022-11-04

metal-organic crystal structures
metasource: re3data.org
version: re3data.org: The Cambridge Structural Database; editing status 2021-09-03; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R36011 last accessed: 2022-11-04

neutron diffraction analyses
metasource: re3data.org
version: re3data.org: The Cambridge Structural Database; editing status 2021-09-03; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R36011 last accessed: 2022-11-04

organic crystal structures
metasource: re3data.org
version: re3data.org: The Cambridge Structural Database; editing status 2021-09-03; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R36011 last accessed: 2022-11-04

physics
metasource: re3data.org
version: re3data.org: The Cambridge Structural Database; editing status 2021-09-03; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R36011 last accessed: 2022-11-04

small molecule structures
metasource: re3data.org
version: re3data.org: The Cambridge Structural Database; editing status 2021-09-03; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R36011 last accessed: 2022-11-04

x-rax diffraction analyses
metasource: re3data.org
version: re3data.org: The Cambridge Structural Database; editing status 2021-09-03; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R36011 last accessed: 2022-11-04

atomic coordinate molecular structure protein structure structure x-ray diffraction structure small molecule chemistry crystallography metal-organic crystal structures neutron diffraction analyses organic crystal structures physics small molecule structures x-rax diffraction analyses

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