scholarly journals Crystal structure ofS,N-dibenzyl-D-penicillamine monohydrate

2014 ◽  
Vol 70 (11) ◽  
pp. o1209-o1209
Author(s):  
Nobuto Yoshinari ◽  
Takumi Konno
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Organic Molecules ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Zwitterionic Form ◽  
Compound C

In the asymmetric unit of the title compound, C19H23NO2S·H2O, there are two independent organic molecules and two water molecules. Both organic molecules exist as the zwitterionic form. The dihedral angles between the planes of the rings in the organic molecules are 86.84 (10) and 88.77 (11)°. An intramolecular N—H...S hydrogen bond occurs. In the crystal, organic and water molecules are linked by N—H...O and O—H...O hydrogen bonds, generating a tape structure running along theb-axis direction.

scholarly journals 4-(4-Chlorophenyl)-6-hydroxy-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1H)-one monohydrate

2009 ◽  
Vol 65 (6) ◽  
pp. o1339-o1339 ◽  
Author(s):  
Mohammad Hossein Mosslemin ◽  
Mohammad Reza Nateghi ◽  
Hesamaddin Sadoughi ◽  
Asal Lamei
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Organic Molecules ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Organic Species ◽  
Compound C ◽  
Phenyl Rings

The asymmetric unit of the title compound, C16H12ClF3N2O3S·H2O, contains two crystallographically independent organic molecules and two water molecules. The organic species are linked by an intermolecular O—H...O hydrogen bond, while the water molecules are connected to them through intermolecular O—H...N hydrogen bonds. The thiophene and phenyl rings are oriented at dihedral angles of 62.35 (4) in the first independent molecule and 60.74 (5)° in the second, while the pyrimidine rings adopt twisted conformations in both molecules. Intramolecular N—H...F interactions result in the formation of two five-membered rings having envelope conformations. In the crystal structure, further intermolecular O—H...O and N—H...O hydrogen bonds link the molecules into chains.

scholarly journals Crystal structure of 1-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-1,2,3-triazole dihydrate

2015 ◽  
Vol 71 (12) ◽  
pp. o945-o946 ◽  
Author(s):  
Simone Haslinger ◽  
Gerhard Laus ◽  
Klaus Wurst ◽  
Herwig Schottenberger
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Organic Molecules ◽  
Triazole Ring ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Compound C ◽  
Phenyl Rings

The title compound, C12H11N5·2H2O, which crystallizes as a dihydrate, was obtained by CuI-catalysed azide–alkyne cycloaddition from 2-azido-1-methylimidazole and phenylethyne. The dihedral angles between the central triazole ring (r.m.s. deviation = 0.004 Å) and the pendant imidazole (r.m.s. deviation = 0.006 Å) and phenyl rings are 12.3 (2) and 2.54 (19)°, respectively. In the crystal, the water molecules are connected into [010] chains by O—H...O hydrogen bonds, while O—H...N hydrogen bonds connect the water molecules to the organic molecules, generating corrugated (100) sheets.

scholarly journals Crystal structure of (E)-4-{1-[2-(carbamothioyl)hydrazin-1-ylidene]ethyl}phenyl 4-methylbenzoate

2015 ◽  
Vol 71 (1) ◽  
pp. o43-o44 ◽  
Author(s):  
Karthik Ananth Mani ◽  
Vijayan Viswanathan ◽  
S. Narasimhan ◽  
Devadasan Velmurugan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules

The asymmetric unit of the title compound, C17H17N3O2S, consists of two independent molecules,AandB, with different conformations: in moleculeA, the dihedral angles between the central benzene ring and the pendant tolyl and carbamothioylhydrazono groups are 71.12 (9) and 5.95 (8)°, respectively. The corresponding angles in moleculeBare 50.56 (12) and 26.43 (11)°, respectively. Both molecules feature an intramolecular N—H...N hydrogen bond, which closes anS(5) ring. In the crystal, molecules are linked by N—H...O, N—H...S and C—H...O hydrogen bonds, generating a three-dimensional network.

scholarly journals Crystal structure of 1-benzoyl-3-(4-fluorophenyl)thiourea

2014 ◽  
Vol 70 (9) ◽  
pp. o1023-o1024
Author(s):  
Rabab Sharaf Jassas ◽  
Abdullah M. Asiri ◽  
Muhammad Nadeem Arshad ◽  
Mohie E. M. Zayed ◽  
Ghulam Mustafa
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C

The title compound, C14H11FN2OS, contains two molecules (AandB) in the asymmetric unit, with different conformations. In moleculeA, the dihedral angles between the central thiourea grouping and the phenyl and fluorobenzene rings are 28.77 (8) and 41.82 (8)°, respectively, and the dihedral angle between the ring planes is 70.02 (9)°. Equivalent data for moleculeBare 8.46 (8), 47.78 (8) and 52.99 (9)°, respectively. Both molecules feature an intramolecular N—H...O hydrogen bond, which closes anS(6) ring. In the crystal,A+Bdimers linked by pairs of N—H...S hydrogen bonds generateR22(8) loops.

1,4-Bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazacyclononane 4.5-hydrate

2006 ◽  
Vol 62 (5) ◽  
pp. o1682-o1684
Author(s):  
Qing-Xiang Li ◽  
Yun-Jun Shen ◽  
Ying Du ◽  
Zhi-Hua Wang
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Organic Molecules ◽  
Crystal Packing ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Compound C

The title compound, C22H27N7·4.5H2O, crystallizes with two molecules of 1,4-bis(benzimidazol-2-ylmethyl)-1,4,7-triazacyclononane and nine disordered water molecules in the asymmetric unit. Each triazacyclononane group exhibits an intramolecular N—H...N hydrogen bond. The crystal packing is dominated by N—H...O and O—H...N hydrogen bonds between organic molecules and water molecules, and also between water molecules.

scholarly journals Crystal structure of 2-(2-aminophenyl)-1,3-benzoxazole

2015 ◽  
Vol 71 (2) ◽  
pp. 188-191
Author(s):  
Imelda Pérez-Pérez ◽  
Diego Martínez-Otero ◽  
Susana Rojas-Lima ◽  
Heraclio López-Ruiz
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Solvent Mixture ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network

Crystals of the title compound, C13H10N2O, were grown from a dichloromethane/ketone/methanol solvent mixture. It crystallizes with two molecules,AandB, in the asymmetric unit with very similar almost planar conformations [dihedral angles between the ring planes = 0.74 (8) and 0.67 (6)° for moleculesAandB, respectively; r.m.s. overlay fit = 0.019 Å]. Each molecule features an intramolecular N—H...N hydrogen bond, which closes anS(6) ring and therefore establishes asynrelationship for the N atoms. In the crystal, molecules are linked by N—H...N hydrogen bonds, generating [100] chains containing alternatingAandBmolecules. Weak aromatic π–π stacking [minimum centroid–centroid separation = 3.6212 (9) Å] links the chains into a three-dimensional network.

scholarly journals Crystal structure ofN′-(2,6-dimethylphenyl)benzenecarboximidamide tetrahydrofuran monosolvate

2015 ◽  
Vol 71 (1) ◽  
pp. o28-o29
Author(s):  
Jian-Ping Zhao ◽  
Rui-Qin Liu ◽  
Zhi-Hao Jiang ◽  
Sheng-Di Bai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Solvent Molecule ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Compound C ◽  
Solvent Molecules

The asymmetric unit of the title compound, C15H16N2·C4H8O, contains two amidine molecules (AandB) with slightly different conformations and two tetrahydrofuran (THF) solvent molecules. In the amidine molecules, the dimethylphenyl ring and the NH2group lie to the same side of the N=C bond and the dihedral angles between the aromatic rings are 54.25 (7) (moleculeA) and 58.88 (6) ° (moleculeB). In the crystal, N—H...N hydrogen bonds link the amidine molecules into [100]C(4) chains of alternatingAandBmolecules. Both amidine molecules form an N—H...O hydrogen bond to an adjacent THF solvent molecule.

scholarly journals 2,2′-Bipyridin-1-ium hemioxalate oxalic acid monohydrate

IUCrData ◽  
2018 ◽  
Vol 3 (8) ◽  
Author(s):  
Błażej Dziuk ◽  
Anna Jezuita
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Oxalic Acid ◽  
Water Molecule ◽  
Title Compound ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Compound C ◽  
Oxalic Acids

The asymmetric unit of the title compound, C10H9N2 +·0.5C2O4 2−·C2H2O4·H2O, consists of a 2,2′-bipyridinium cation, half an oxalate dianion, one oxalic acid and one water molecule. One N atom in 2,2′-bipyridine is unprotonated, while the second is protonated and forms an N—H...O hydrogen bond. In the crystal, the anions are connected with surrounding acid molecules and water molecules by strong near-linear O—H...O hydrogen bonds. The water molecules are located between the anions and oxalic acids; their O atoms participate as donors and acceptors, respectively, in O—H...O hydrogen bonds, which form sheets arranged parallel to the ac plane.

scholarly journals Crystal structure ofN-{4-[(6-chloropyridin-3-yl)methoxy]phenyl}-2,6-difluorobenzamide

2016 ◽  
Vol 72 (1) ◽  
pp. 60-62 ◽  
Author(s):  
Ying Liang ◽  
Li-Qiao Shi ◽  
Zi-Wen Yang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Dihedral Angles ◽  
Π Interactions ◽  
Compound C

In the title compound, C19H13ClF2N2O2, the conformation of the N—H bond in the amide segment isantito the C=O bond. The molecule is not planar, with dihedral angles between the central benzene ring and the outer benzene and pyridyl rings of 73.35 (7) and 81.26 (6)°, respectively. A weak intramolecular C—H...O hydrogen bond occurs. In the crystal, N—H...N, C—H...O and C—H...F hydrogen bonds lead to the formation of dimers. The N—H...N inversion dimers are linked by π–π contacts between adjacent pyridine rings [centroid–centroid = 3.8541 (12) Å] and C—H...π interactions. These contacts combine to stack the molecules along theaaxis.

scholarly journals Crystal structure of (E)-4-{[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methyl}-3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole

2014 ◽  
Vol 70 (12) ◽  
pp. o1246-o1247 ◽  
Author(s):  
Joel T. Mague ◽  
Shaaban K. Mohamed ◽  
Mehmet Akkurt ◽  
Hussein M. S. El-Kashef ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Pyrazole Ring ◽  
Dihedral Angles ◽  
Extended Conformation ◽  
Compound C ◽  
Benzene Rings

The title compound, C21H17N7O4, is in an `extended' conformation aided by an intramolecular N—H...O hydrogen bond. The pyrazole ring makes dihedral angles of 29.17 (6), 65.47 (4) and 9.91 (7)°, respectively, with the phenyl, pyrrole and benzene rings. In the crystal, molecules are connected by pairs of N—H...O and C—H...O hydrogen bonds, forming inversion dimers which associate into ribbons running along thebaxis through complementary C—H...O interactions.

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