Browse
Submit Data
Databases
API
Help

Dataset Information

27 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 2-[(E)-2-(2-chloro-benzyl-idene)hydrazin-1-yl]-4-phenyl-1,3-thia-zole.

ABSTRACT: The asymmetric unit of the title compound, C16H12ClN3S, contains two independent mol-ecules whose conformations differ primarily in the orientations of the phenyl and chloro-benzene rings with respect to the thia-zole ring. In the first mol-ecule, the dihedral angles are 3.0?(1) and 9.2?(1)°, respectively, for the phenyl ring and the chloro-benzene ring, while in the second mol-ecule, the corresponding angles are 18.6?(1) and 23.4?(1)°. In the crystal, the two independent mol-ecules are associated via complementary N-H?N hydrogen bonds into a dimer. These dimers are associated through weak C-H?Cl and C-H?S inter-actions into supra-molecular chains propagating along the a-axis direction.

SUBMITTER: Mague JT

PROVIDER: S-EPMC4186150 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 2-[(E)-2-(2-chloro-benzyl-idene)hydrazin-1-yl]-4-phenyl-1,3-thia-zole.

Mague Joel T JT Mohamed Shaaban K SK Akkurt Mehmet M Hassan Alaa A AA Albayati Mustafa R MR

Acta crystallographica. Section E, Structure reports online 20140801 Pt 9

The asymmetric unit of the title compound, C16H12ClN3S, contains two independent mol-ecules whose conformations differ primarily in the orientations of the phenyl and chloro-benzene rings with respect to the thia-zole ring. In the first mol-ecule, the dihedral angles are 3.0 (1) and 9.2 (1)°, respectively, for the phenyl ring and the chloro-benzene ring, while in the second mol-ecule, the corresponding angles are 18.6 (1) and 23.4 (1)°. In the crystal, the two independent mol-ecules are associat ...[more]

PMID: 25309246

Similar Datasets

(2E)-4-(4-Bromo-phen-yl)-2-{2-[(1E)-cyclo-pentyl-idene]hydrazin-1-yl-idene}-3-phenyl-2,3-di-hydro-1,3-thia-zole.

Project description:In the title compound, C20H18BrN3S, the cyclo-pentane ring adopts a half-chair conformation. The 4-bromo-phenyl and phenyl rings make dihedral angles of 34.6?(1) and 68.52?(6)°, respectively, with the di-hydro-thia-zole ring. In the crystal, the mol-ecules pack in sheets approximately parallel to (101) which are formed by weak C-H?Br inter-actions.

| S-EPMC4051030 | biostudies-literature

2-Chloro-5-chloro-meth-yl-1,3-thia-zole.

Project description:In the title compound, C(4)H(3)Cl(2)NS, the chloro-methyl C and 2-position Cl atoms lie close to the mean plane of the thia-zole ring [deviations = 0.0568?(2) and 0.0092?(1)?Å, respectively]. No classical hydrogen bonds are found in the crystal structure.

| S-EPMC3120493 | biostudies-literature

Crystal structure of 3-[(E)-2-(4-phenyl-1,3-thia-zol-2-yl)hydrazin-1-yl-idene]indolin-2-one.

Project description:In the title mol-ecule, C17H12N4OS, the thia-zole ring forms a dihedral angle of 10.8?(2)° with the phenyl ring and an angle of 3.1?(3)° with the indole ring system [which has a maximum deviation of 0.035?(2)?Å]. The dihedral angle between the planes of the phenyl ring and the indole ring system is 11.5?(1)°. An intra-molecular N-H?O hydrogen bond is observed. In the crystal, pairs of N-H?O hydrogen bonds form inversion dimers with an R (2) 2(8) graph-set motif.

| S-EPMC4257251 | biostudies-literature

Crystal structure of (<i>E</i>)-1-(3-benzyl-5-phenyl-1,3-thia-zol-2-yl-idene)-2-[(<i>E</i>)-1,2,3,4-tetra-hydro-naphthalen-1-yl-idene]hydrazin-1-ium bromide.

Project description:In the title mol-ecular salt, C26H24N3S+·Br-, the dihedral angles between the thia-zole ring and its attached phenyl and benzoyl rings are 54.81 (7) and 85.51 (7)°, respectively. In the crystal, ion pairs are linked by C-H⋯Br and N-H⋯Br hydrogen bonds and are connected into helical chains extending along the c-axis direction by weak, electrostatic S⋯Br- inter-actions. A Hirshfeld surface analysis was performed, which showed the dominant role of H⋯H contacts (51.3%).

| S-EPMC8025854 | biostudies-literature

3-{2-[2-(2-Fluoro-benzyl-idene)hydrazin-yl]-1,3-thia-zol-4-yl}-2H-chromen-2-one.

Project description:In the title compound, C(19)H(12)FN(3)O(2)S, the chromene ring system and the thia-zole ring are approximately planar [maximum deviations of 0.023?(3)?Å and 0.004?(2)?Å, respectively]. The chromene ring system is inclined at angles of 4.78?(10) and 26.51?(10)° with respect to the thia-zole and benzene rings, respectively, while the thia-zole ring makes a dihedral angle of 23.07?(12)° with the benzene ring. The mol-ecular structure is stabilized by an intra-molecular C-H?O hydrogen bond, which generates an S(6) ring motif. The crystal packing is consolidated by inter-molecular N-H?O hydrogen bonds, which link the mol-ecules into chains parallel to [100], and by C-H?? and ?-? [centroid-centroid distance = 3.4954?(15)?Å] stacking inter-actions.

| S-EPMC2979535 | biostudies-literature

2-[3-(4-Chloro-phen-yl)-5-(4-fluoro-phenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thia-zole.

Project description:In the title compound, C24H17ClFN3S, the pyrazole ring is almost planar (r.m.s. deviation = 0.030?Å). With the exception of the methine-bound benzene ring, which forms a dihedral angle of 85.77?(13)° with the pyrazole ring, the remaining non-C atoms lie in an approximate plane (r.m.s. deviation = 0.084?Å) so that overall the mol-ecule has a T-shape. In the crystal, centrosymmetrically related mol-ecules are connected via ?-? inter-actions between pyrazole rings [centroid-centroid distance = 3.5370?(15)?Å] and these stack along the a axis with no specific inter-actions between them.

| S-EPMC3629623 | biostudies-literature

Crystal structure of (Z)-2-[(E)-2-benzyl-idene-hydrazin-1-yl-idene]-1,2-di-phenyl-ethanone.

Project description:The title compound, C21H16N2O, has an almost planar (r.m.s. deviation = 0.0074 Å) 1,2-di-benzyl-idenehydrazine backbone with an approximately orthogonal almost planar (r.m.s. deviation = 0.0368 Å) phenyl-ethanone substituent on one of the imine C atoms. The dihedral angle between the two mean planes is 76.99 (4)°. In the crystal, mol-ecules are linked via C-H⋯O hydrogen bonds and C-H⋯π contacts, forming a three-dimensional structure with mol-ecules stacked along the a-axis direction.

| S-EPMC4331908 | biostudies-literature

2-(4-Chloro-3-nitro-phen-yl)-4-(4-chloro-phen-yl)-1,3-thia-zole.

Project description:The title compound, C(15)H(8)Cl(2)N(2)O(2)S, crystallizes with two mol-ecules in the asymmetric unit. The dihedral angles between the 4-chloro-3-nitro-phenyl ring and the thia-zole ring are 0.5?(1) and 7.1?(1)° and those between the 4-chloro-phenyl ring and the thia-zole ring are 7.1?(1) and 7.4?(1)° in the two mol-ecules. The crystal structure is stabilized by inter-molecular C-H?Cl and C-H?O hydrogen bonds.

| S-EPMC2971060 | biostudies-literature

(E)-6-Bromo-3-{2-[2-(4-chloro-benzyl-idene)hydrazin-yl]thia-zol-5-yl}-2H-chromen-2-one.

Project description:In the title compound, C(19)H(11)N(3)O(2)SClBr, the chromene ring system and the thia-zole ring are each approximately planar, with maximum deviations of 0.033 (3) Å and 0.006 (3) Å, respectively. The mol-ecule adopts an E configuration about the central C=N double bond. The central thia-zole ring makes dihedral angles of 9.06 (14)° and 12.07 (11)° with the chloro-substituted phenyl ring and the chromene ring, respectively. The mol-ecular structure features a short C-H⋯O contact, which generates an S(6) ring motif. The crystal structure is stabilized by inter-molecular N-H⋯O hydrogen bonds, which link the mol-ecules into chains along the b axis. π-π stacking inter-actions [centroid-centroid distance = 3.4813 (15) Å] are also present.

| S-EPMC3099884 | biostudies-literature

Ethyl 4-[({[(6-chloro-pyridin-3-yl)meth-yl](meth-yl)amino}(4-fluoro-anilino)-methyl-idene)amino]-3-phenyl-2-sulfanyl-idene-2,3-dihydro-1,3-thia-zole-5-carboxyl-ate.

Project description:In the title compound, C(26)H(23)ClFN(5)O(2)S(2), the mean plane of the guanidine fragment makes dihedral angles of 58.94 (13), 78.37 (17) and 50.76 (15)°, respectively, with the attached thia-zole, pyridine and phenyl rings. The crystal structure features N-H⋯S and C-H⋯O hydrogen bonds and weak π-π stacking inter-actions [centroid-centroid separation = 3.7702 (17) Å]. The terminal methyl group of the eth-oxy-carbonyl group is disordered over two orientations in a 0.836 (10):0.164 (10) ratio.

| S-EPMC3394060 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data