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 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 Crystal structure of 2,6-bis(2-hydroxy-5-methylphenyl)-4-phenylpyridinium bromide dichloromethane hemisolvate hemihydrate

2015 ◽  
Vol 71 (12) ◽  
pp. o953-o954
Author(s):  
Badma N. Mankaev ◽  
Kirill V. Zaitsev ◽  
Sergey S. Karlov ◽  
Mikhail P. Egorov ◽  
Andrei V. Churakov
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Pyridine Ring ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Ring Centroid

The asymmetric unit in the structure of the title compound, C25H22NO2+·Br−·0.5CH2Cl2·0.5H2O, comprises two pseudosymmetry-related cations, two bromide anions, a dichloromethane molecule and a water molecule of solvation. The two independent cations are conformationally similar with the comparative dihedral angles between the central pyridine ring and the three benzene substituent rings being 3.0 (2), 36.4 (1) and 24.2 (1)°, and 3.7 (2), 36.5 (1) and 24.8 (1)°, respectively. In the crystal, the cations, anions and water molecules are linked through O—H...O and O—H...Br hydrogen bonds, forming an insular unit. Within the cations there are also intramolecular N—H...O hydrogen bonds. Adjacent centrosymmetrically related aggregates are linked by π–π stacking interactions between the pyridine ring and a benzene ring in both cations [ring-centroid separations = 3.525 (3) and 3.668 (3) Å], forming chains extending across theacdiagonal. Voids between these chains are filled by dichloromethane molecules.

scholarly journals The crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate

2017 ◽  
Vol 73 (7) ◽  
pp. 927-931 ◽  
Author(s):  
C. S. Chidan Kumar ◽  
Ai Jia Sim ◽  
Weng Zhun Ng ◽  
Tze Shyang Chia ◽  
Wan-Sin Loh ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings

The asymmetric unit of the title compound, C15H15N3O3·0.5H2O, comprises two 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate zwitterions (AandB) and a water molecule. The dihedral angles between the pyridine and phenyl rings in the zwitterions are 53.69 (10) and 73.56 (11)° inAandB, respectively. In the crystal, molecules are linked by N—H...O, O—H...O, C—H...O and C—H...π(ring) hydrogen bonds into a three-dimensional network. The crystal structure also features π–π interactions involving the centroids of the pyridine and phenyl rings [centroid–centroid distances = 3.5618 (12) Å inAand 3.8182 (14) Å inB].

scholarly journals Crystal structure of (4-hydroxypiperidin-1-yl)[4-(trifluoromethyl)phenyl]methanone

2015 ◽  
Vol 71 (10) ◽  
pp. o790-o791 ◽  
Author(s):  
B. K. Revathi ◽  
D. Reuben Jonathan ◽  
K. Kalai Sevi ◽  
K. Dhanalakshmi ◽  
G. Usha
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Bond Angle ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Phenyl Rings

The title compound, C13H14NO2F3, crystallises with two molecules,AandB, in the asymmetric unit, with similar conformations. The dihedral angles between the piperidine and phenyl rings are 83.76 (2) and 75.23 (2)° in moleculesAandB, respectively. The bond-angle sums around the N atoms [359.1 and 359.7° for moleculesAandB, respectively] indicatesp2hybridization for these atoms. In the crystal, O—H...O hydrogen bonds link the molecules into separate [100] chains ofAandBmolecules. The chains are cross-linked by C—H...O interactions, generating alternating (001) sheets ofAandBmolecules.

scholarly journals Ethyl 4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate 1.25-hydrate

2013 ◽  
Vol 69 (2) ◽  
pp. o293-o294
Author(s):  
Nurul Shulehaf Mansor ◽  
Mohd Fazli Mohammat ◽  
Zurina Shaameri ◽  
Hamid Khaledi
Keyword(s):  
Hydrogen Bonds ◽  
Ester Group ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings ◽  
The Mean

The asymmetric unit of the title compound, C14H17NO4·1.25H2O, consists of four substituted pyrrolidone molecules (two pairs of enantiomers) and five water molecules. The five-membered rings each have an envelope conformation, with the C atom bonded to the ester group as the flap. The mean planes of the five-membered rings of the four pyrrolidone molecules make dihedral angles of 60.87 (5), 64.45 (5), 62.03 (5) and 65.79 (5)° with respect to the phenyl rings. In the crystal, the pyrrolidone and water molecules are connected through O—H...O hydrogen bonds, forming a layer parallel to theabplane. The two-dimensional network is further stabilized by intermolecular C—H...O hydrogen bonds.

scholarly journals Crystal structure ofN,N′-bis[2-((benzyl){[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]naphthalene-1,8:4,5-tetracarboximide 1,2-dichlorobenzene trisolvate

2016 ◽  
Vol 72 (10) ◽  
pp. 1503-1508
Author(s):  
Miguel Ángel Claudio-Catalán ◽  
Felipe Medrano ◽  
Hugo Tlahuext ◽  
Carolina Godoy-Alcántar
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angles ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Naphthalene Ring ◽  
Π Interactions ◽  
Compound C ◽  
Ring Centroid ◽  
Supramolecular Chains

The asymmetric unit of the title compound, C56H50N6O8S2·3C6H4Cl2, contains two half-molecules of the parent,AandB, which both have crystallographic inversion symmetry, together with three 2,3-dichlorobenzene molecules of solvation. MoleculesAandBare conformationally similar, with dihedral angles between the central naphthalenediimide ring and the peripheral naphthalene and benzyl rings of 2.43 (7), 81.87 (7)° (A) and 3.95 (7), 84.88 (7)° (B), respectively. The conformations are stabilized by the presence of intramolecular π–π interactions between the naphthalene ring and the six-membered diimide ring of the central naphthalenediimide moiety, with ring centroid-to-centroid distances of 3.5795 (8) Å (A) and 3.5640 (8) Å (B). In the crystal, C—H...O hydrogen bonds link the molecules into infinite supramolecular chains along thecaxis. These chains are interconnected through C—H...π and offset π–π interactions, generating supramolecular nanotubes which are filled by 1,2-dichlorobenzene molecules.

scholarly journals 6-(Hex-5-enyloxy)naphthalene-2-carboxylic acid

2014 ◽  
Vol 70 (6) ◽  
pp. o696-o697
Author(s):  
Md. Lutfor Rahman ◽  
H. T. Srinivasa ◽  
Mashitah Mohd. Yusoff ◽  
Huey Chong Kwong ◽  
Ching Kheng Quah
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Ring System ◽  
Dihedral Angles ◽  
Carbonyl Groups ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

The asymmetric unit of the title compound, C17H18O3, comprises three independent molecules with similar geometries. In each molecule, the carbonyl group is twisted away from the napthalene ring system, making dihedral angles of 1.0 (2), 1.05 (19)° and 1.5 (2)°. The butene group in all three molecules are disordered over two sets of sites, with a refined occupancy ratio of 0.664 (6):0.336 (6). In the crystal, molecules are oriented with respect to their carbonyl groups, forming head-to-head dimersviaO—H...O hydrogen bonds. Adjacent dimers are further interconnected by C—H...O hydrogen bonds into chains along thea-axis direction. The crystal structure is further stabilized by weak C—H...π interactions.

Quinidine sesquihydrate

2007 ◽  
Vol 63 (3) ◽  
pp. o1483-o1484
Author(s):  
Min-Jie Guo ◽  
Shu-Juan Zhang ◽  
Dong-Lan Sun ◽  
Zhi Fan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Compound C

In the asymmetric unit of the title compound, C20H24N2O2·1.5H2O, there are two independent quinidine [systematic name: (1S,3R,4S,8R,9S)-4-[hydroxy(5-vinyl-1-azabicyclo[2.2.2]oct-2-yl)methyl]-6-methoxyquinoline] molecules and three water molecules. Intermolecular O—H...O and O—H...N hydrogen bonds stabilize the crystal structure.

(E)-4-[3-Ethoxy-4-(2-phenoxyethoxy)benzylideneamino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one

2006 ◽  
Vol 62 (7) ◽  
pp. o2963-o2964
Author(s):  
Wen-Jun Zhang ◽  
Zhong-Yu Duan ◽  
Xin Zhao
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Dihedral Angles ◽  
Ring Plane ◽  
Compound C ◽  
Phenyl Rings ◽  
Centrosymmetric Dimers

The title compound, C28H29N3O4, was prepared by the reaction of 4-amino-1,5-dimethyl-2-phenylpyrazol-3-one and 3-ethoxy-4-(2-phenoxyethoxy)benzaldehyde. The vanillin group makes dihedral angles of 73.08 (8) and 66.54 (6)° with the planes of the two terminal phenyl rings, and an angle of 30.49 (6)° with the pyrazolone ring plane. The crystal structure is stabilized by intermolecular C—H...O hydrogen bonds that form centrosymmetric dimers.

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