scholarly journals Crystal structure of 3-(adamantan-1-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5(4H)-thione

2015 ◽  
Vol 71 (2) ◽  
pp. o115-o116 ◽  
Author(s):  
Reem I. Al-Wabli ◽  
Ali A. El-Emam ◽  
Obaid S. Alroqi ◽  
C. S. Chidan Kumar ◽  
Hoong-Kun Fun
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Crystal Packing ◽  
Triazole Ring ◽  
Dimensional Structure ◽  
Maximum Deviation ◽  
Two Dimensional ◽  
Compound C ◽  
Hydrogen Bonding Interactions

The title compound, C18H20ClN3S, is a functionalized triazoline-3-thione derivative. The benzene ring is almost perpendicular to the planar 1,2,4-triazole ring [maximum deviation = 0.007 (1) Å] with a dihedral angle of 89.61 (5)° between them and there is an adamantane substituent at the 3-position of the triazolethione ring. In the crystal, N—H...S hydrogen-bonding interactions link the molecules into chains extending along thec-axis direction. The crystal packing is further stabilized by weak C—H...π interactions that link adjacent chains into a two-dimensional structure in thebcplane. The crystal studied was an inversion twin with a 0.50 (3):0.50 (3) domain ratio.

scholarly journals 3-(2-Pyridyl)-5-(4-pyridyl)-4-(p-tolyl)-1H-1,2,4-triazole

2009 ◽  
Vol 65 (6) ◽  
pp. o1225-o1225
Author(s):  
Lu-Tong Yuan ◽  
Hai Zhang ◽  
Zuo-Xiang Wang ◽  
Zhi-Rong Qu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Triazole Ring ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Π Stacking ◽  
Centroid Distance

In the molecule of the title compound, C19H15N5, the dihedral angles formed by the plane of the triazole ring with those of the 2-pyridyl, 4-pyridyl andp-tolyl rings are 28.12 (10), 34.62 (10) and 71.43 (9)°, respectively. The crystal structure is consolidated by C—H...π hydrogen-bonding interactions and by π–π stacking interactions, with a centroid–centroid distance of 3.794 (4) Å.

1-[1-(2-Chlorophenyl)ethylidene]thiosemicarbazide

2007 ◽  
Vol 63 (3) ◽  
pp. o1160-o1161 ◽  
Author(s):  
Jian-Gang Wang ◽  
Fang-Fang Jian ◽  
Xiao-Yan Ren ◽  
Shi-Hong Kan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Room Temperature ◽  
Two Dimensional ◽  
Compound C ◽  
Hydrogen Bonding Interactions

The title compound, C9H10CIN3S, was prepared by the reaction of thiosemicarbazide with 1-(2-chlorophenyl)ethanone at room temperature. The packing is stabilized by hydrogen bonds. In the crystal structure, molecules are linked into two-dimensional layers by intermolecular N—H...S hydrogen-bonding interactions.

scholarly journals 2-(2-Hydroxyethylamino)-3-phenyl-1-benzofuro[3,2-d]pyrimidin-4(3H)-one dichloromethane hemisolvate

2009 ◽  
Vol 65 (6) ◽  
pp. o1330-o1330
Author(s):  
Zheng-Hong Zhang ◽  
Xiao-Ling Liu ◽  
Long-Ju Chen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Solvent Molecule ◽  
Maximum Deviation ◽  
Special Position ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Fused Ring ◽  
Phenyl Rings

In the title compound, C18H15N3O3·0.5CH2Cl2, the fused ring benzofuro[2,3-d]pyrimidine system is essentially planar [maximum deviation 0.029 (1) Å]. The planes of the pyrimidinone and phenyl rings are nearly perpendicular [dihedral angle = 87.50 (14)°]. The packing of the molecules in the crystal structure is governed mainly by intermolecular O—H...O and N—H...O hydrogen-bonding interactions and intermolecular π–π interactions between benzofuro[3,2-d]pyrimidine units [the interplanar distances areca3.4 and 3.5 Å, and the distances between adjacent ring centroids are in the range 3.64 (1)–3.76 (1) Å]. The dichloromethane solvent molecule lies on a special position.

(E)-3-(2-Nitriminoimidazolidin-1-yl)-1-phenylpropan-1-one

2007 ◽  
Vol 63 (11) ◽  
pp. o4242-o4242
Author(s):  
Haibo Yu ◽  
Bingnan Zhang ◽  
Jianxin Fang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Imidazole Ring ◽  
Dimensional Chain ◽  
Two Dimensional ◽  
One Dimensional ◽  
Compound C ◽  
Hydrogen Bonding Interactions

In the crystal structure of the title compound, C12H14N4O3, the dihedral angle between the phenyl and imidazole rings is 76.55 (7)°. The nitrite O atoms of the (E)-2-nitriminoimidazolidin-1-yl group act as the acceptors of three N—H...O hydrogen bonds from the N atom of the imidazole ring, resulting in a one-dimensional chain. C—H...O hydrogen-bonding interactions are also observed in this complex, extending the structure into a two-dimensional supramolecular sheet.

scholarly journals Crystal structure of 2-[bis(1H-pyrazol-1-yl)methyl]pyridine

2015 ◽  
Vol 71 (8) ◽  
pp. o567-o567 ◽  
Author(s):  
Kyung-sun Son ◽  
Jong-Eun Park ◽  
Daeyoung Kim ◽  
Sung Kwon Kang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Metal Complexes ◽  
Title Compound ◽  
Crystal Packing ◽  
Tridentate Ligand ◽  
Prominent Feature ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Catalytic Metal

The title compound, C12H11N5, was synthesized as a potential tridentate ligand to make catalytic metal complexes. The dihedral angle between the pyrazolyl rings is 67.9 (1)°. The most prominent feature in the crystal packing are C—H...N hydrogen-bonding interactions that link the molecules into a supramolecular tape along theb-axis direction.

scholarly journals Synthesis and crystal structure of 3-(adamantan-1-yl)-4-(2-bromo-4-fluorophenyl)-1H-1,2,4-triazole-5(4H)-thione

2020 ◽  
Vol 76 (2) ◽  
pp. 162-166 ◽  
Author(s):  
Alaa S. Abdelrazeq ◽  
Hazem A. Ghabbour ◽  
Ali A. El-Emam ◽  
Doaa Ahmed Osman ◽  
Santiago Garcia-Granda
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal Packing ◽  
Triazole Ring ◽  
Maximum Deviation ◽  
Synthesis And Crystal Structure ◽  
Axis Direction ◽  
Compound C ◽  
Supramolecular Chains

In the title compound, C18H19BrFN3S, the 1,2,4-triazole ring is nearly planar with a maximum deviation of −0.009 (3) and 0.009 (4) Å, respectively, for the S-bound C atom and the N atom bonded to the bromofluorophenyl ring. The phenyl and triazole rings are almost perpendicular to each other, forming a dihedral angle of 89.5 (2)°. In the crystal, the molecules are linked by weak C—H...π(phenyl) interactions, forming supramolecular chains extending along the c-axis direction. The crystal packing is further consolidated by intermolecular N—H...S hydrogen bonds and by weak C—H...S interactions, yielding double chains propagating along the a-axis direction. The crystal studied was refined as a racemic twin.

scholarly journals Crystal structure of dimethyl 4,4′-dimethoxybiphenyl-3,3′-dicarboxylate

2016 ◽  
Vol 72 (3) ◽  
pp. 328-330 ◽  
Author(s):  
Fredrik Lundvall ◽  
Pascal D. C. Dietzel ◽  
Helmer Fjellvåg
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Crystal Packing ◽  
Van Der Waals Forces ◽  
Torsion Angles ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Benzene Rings ◽  
Out Of Plane

In the title compound, C18H18O6, the benzene rings are coplanar due to the centrosymmetric nature of the molecule, with an inversion centre located at the midpoint of the C—C bond between the two rings. Consequently, the methyl carboxylate substituents are oriented in atransfashion with regards to the bond between the benzene rings. The methyl carboxylate and methoxy substituents are rotated slightly out of plane relative to their parent benzene rings, with dihedral and torsion angles of 18.52 (8) and −5.22 (15)°, respectively. The shortest O...H contact between neighbouring molecules is about 2.5 Å. Although some structure-directing contributions from C—H...O hydrogen-bonding interactions are possible, the crystal packing seems primarily directed by weak van der Waals forces.

2,4,6-Trimethylpyridine-3,5-dicarbonitrile

2006 ◽  
Vol 62 (7) ◽  
pp. o2765-o2767
Author(s):  
Hong-Li Wang ◽  
Bin Zhang ◽  
Yi Dai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Compound C ◽  
Hydrogen Bonding Interactions

The title compound, C10H9N3, is essently planar, except for the methyl H atoms. The asymmetric unit consists of two molecules. In the crystal structure, weak intramolecular C—H...N hydrogen-bonding interactions occur, linking the molecules into chains propagating along the a axis.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-(4-chlorophenyl)-2-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone

2017 ◽  
Vol 73 (4) ◽  
pp. 524-527
Author(s):  
Rajesh Kumar ◽  
Shafqat Hussain ◽  
Khalid M. Khan ◽  
Shahnaz Perveen ◽  
Sammer Yousuf
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dihedral Angles ◽  
Compound C ◽  
Benzene Rings

In the title compound, C16H10Cl2N2O2S, the dihedral angles formed by the chloro-substituted benzene rings with the central oxadiazole ring are 6.54 (9) and 6.94 (8)°. In the crystal, C—H...N hydrogen bonding links the molecules into undulating ribbons running parallel to thebaxis. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H...C (18%), H...H (17%), H...Cl (16.6%), H...O (10.4%), H...N (8.9%) and H...S (5.9%) interactions.

scholarly journals 4-Methyl-2-oxo-2H-chromen-7-yl 4-methylbenzenesulfonate

2012 ◽  
Vol 68 (4) ◽  
pp. o1191-o1191
Author(s):  
Jian-Xin Yang ◽  
Hong-Yan Liu ◽  
Xiang-Hui Wang
Keyword(s):  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Ring System ◽  
Maximum Deviation ◽  
Compound C ◽  
The Mean ◽  
Coumarin Ring

In the title compound, C17H14O5S, the coumarin ring system is nearly planar, with a maximum deviation of 0.034 (2) Å from the mean plane. The dihedral angle between the benzene ring and the coumarin ring system is 56.11 (6)°. The crystal packing is stabilized by C—H...O hydrogen bonding, which forms a three-dimensional framework.

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