Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-6-Bromo-3-{2-[2-(2-meth-oxy-benzyl-idene)hydrazin-yl]-1,3-thia-zol-4-yl}-2H-chromen-2-one.

ABSTRACT: In the title compound, C(20)H(14)BrN(3)O(3)S, the mol-ecule adopts an E configuration about the central C=N double bond. The chromene ring system and the thia-zole ring are approximately planar [maximum deviations = 0.029?(3) and 0.007?(3)?Å, respectively]. The chromene ring system is inclined at angles of 7.37?(12) and 13.90?(13)° with respect to the thia-zole and benzene rings, respectively, while the thia-zole ring makes a dihedral angle of 12.58?(15)° with the benzene ring. In the crystal, mol-ecules are connected by N-H?O hydrogen bonds, forming C(8) supra-molecular chains along the c axis.

SUBMITTER: Arshad A

PROVIDER: S-EPMC3152023 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-6-Bromo-3-{2-[2-(2-meth-oxy-benzyl-idene)hydrazin-yl]-1,3-thia-zol-4-yl}-2H-chromen-2-one.

Arshad Afsheen A Osman Hasnah H Lam Chan Kit CK Hemamalini Madhukar M Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20110625 Pt 7

In the title compound, C(20)H(14)BrN(3)O(3)S, the mol-ecule adopts an E configuration about the central C=N double bond. The chromene ring system and the thia-zole ring are approximately planar [maximum deviations = 0.029 (3) and 0.007 (3) Å, respectively]. The chromene ring system is inclined at angles of 7.37 (12) and 13.90 (13)° with respect to the thia-zole and benzene rings, respectively, while the thia-zole ring makes a dihedral angle of 12.58 (15)° with the benzene ring. In the crystal, m ...[more]

PMID: 21837193

Similar Datasets

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

(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

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

Project description:In the title compound, C(19)H(13)N(3)O(3)S·0.5H(2)O, both organic mol-ecules (A and B) exist in E configurations with respect to the acyclic C=N bond and have similar overall conformations. In mol-ecule A, the essentially planar thia-zole ring [maximum deviation = 0.010?(2)?Å] is inclined at inter-planar angles of 11.44?(10) and 32.50?(12)°, with the 2H-chromene ring system and the benzene ring, respectively. The equivalent values for mol-ecule B are 0.002?(2)?Å, 7.71?(9) and 12.51?(12)°. In the crystal structure, neighbouring mol-ecules are inter-connected into infinite layers lying parallel to (010) by O-H?O, O-H?N, N-H?O and C-H?O hydrogen bonds. Further stabilization of the crystal structure is provided by weak inter-molecular C-H?? and ?-? [centroid-centroid distance = 3.6380?(19)?Å] inter-actions.

| S-EPMC2979574 | biostudies-literature

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

Project description:In the title compound C(19)H(11)N(3)O(2)SClBr·C(2)H(6)OS, the mol-ecule adopts an E configuration about the central C=N double bond. The chromene ring system and the thia-zole ring are approximately planar, with maximum deviations of 0.027?(2) and 0.003?(1)?Å, respectively. The central thia-zole ring makes dihedral angles of 21.82?(9) and 5.88?(7)° with the chloro-substituted phenyl ring and the chromene ring, respectively. In the crystal, mol-ecules are connected via N-H?O, N-H?S and C-H?O hydrogen bonds, forming supra-molecular chains along the c axis. An intra-molecular C-H?O hydrogen bond occurs. ?-? inter-actions are observed between the thia-zole and phenyl rings [centroid-centroid distance = 3.6293?(10)?Å]. A short Br?Cl contact of 3.37?(6)?Å also occurs.

| S-EPMC3100073 | biostudies-literature

3-(2-Amino-1,3-thia-zol-4-yl)-6-bromo-2H-chromen-2-one.

Project description:The mol-ecule of the title compound, C(12)H(7)BrN(2)O(2)S, is essentially planar with a maximum deviation of 0.234?(3)?Å from the mean plane through all non-H atoms. The dihedral angle between the coumarin ring plane and that of the five-membered thia-zole ring is 12.9?(1)°. In the crystal, strong N-H?O, N-H?N and weak but highly directional C-H?O hydrogen bonds provide the links between the mol-ecules. In addition, C-H?? and ?-? inter-actions [centroid-centroid distances = 3.950?(3)-4.024?(3)?Å] provide additional stability to the inter-layer regions in the lattice.

| S-EPMC2971769 | biostudies-literature

(E)-3-(2-{2-[1-(3-Hy-droxy-phen-yl)ethyl-idene]hydrazin-yl}-1,3-thia-zol-4-yl)-2H-chromen-2-one.

Project description:In the title compound, C(20)H(15)N(3)O(3)S, the thia-zole ring is approximately planar, with a maximum deviation of 0.003?(1)?Å, and makes dihedral angles of 7.44?(6) and 1.88?(6)° with the hy-droxy-substituted phenyl ring and the pyran ring, respectively. The hydroxyl group is disordered over two sets of sites, with an occupancy ratio of 0.567?(3):0.433?(3). In the crystal, the major disorder component mol-ecules are connected via bifurcated (three-centre) O-H?O and C-H?O hydrogen bonds, generating R(1) (2)(6) motifs and resulting in supra-molecular chains along the a axis. In the minor occupancy component, however, mol-ecules are connected via C-H?O hydrogen bonds, forming supra-molecular chains along the b axis. Furthermore, the crystal structure is stabilized by ?-? inter-actions between the thia-zole rings [centroid-centroid distance = 3.5476?(7)?Å].

| S-EPMC3089171 | biostudies-literature

(Z)-3-(2-{2-[1-(4-Hy-droxy-phen-yl)ethyl-idene]hydrazin-1-yl}-1,3-thia-zol-4-yl)-2H-chromen-2-one.

Project description:In the title compound, C(20)H(15)N(3)O(3)S, an intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. The chromene ring system is inclined at dihedral angles of 14.21 (9) and 9.91 (10)°, respectively, with respect to the thia-zole and benzene rings. The thia-zole ring makes a dihedral angle of 24.06 (11)° with the benzene ring. In the crystal structure, O-H⋯O hydrogen bonds link the mol-ecules into a zigzag chain along [20]. Weak N-H⋯O and C-H⋯O inter-actions connect the chains into a three-dimensional network. π-π stacking inter-actions with a centroid-centroid distance of 3.4209 (14) Å are also observed between the chains.

| S-EPMC3006946 | biostudies-literature

3-{2-[2-(Diphenyl-methyl-ene)hydrazin-yl]thia-zol-4-yl}-2H-chromen-2-one.

Project description:In the title compound, C(25)H(17)N(3)O(2)S, the coumarin ring system is essentially planar with a maximum deviation of 0.019?(2)?Å. A weak intra-molecular C-H?O hydrogen bond stabilizes the mol-ecular structure, so that the coumarin plane is approximately coplanar with the thia-zole ring, making a dihedral angle of 2.5?(10)°. The two phenyl rings are nearly perpendicular to each other, with a dihedral angle of 81.44?(12)°. In the crystal structure, the mol-ecules are linked into an infinite chain along the b axis by inter-molecular C-H?O hydrogen bonds. Weak C-H?? inter-actions are observed between the chains.

| S-EPMC3007000 | biostudies-literature

3-(2-Methyl-amino-1,3-thia-zol-4-yl)-2H-chromen-2-one.

Project description:In the title compound, C(13)H(10)N(2)O(2)S, the essentially planar 2H-chromene ring system [maximum deviation = 0.0297?(13)?Å] and the thia-zole ring [maximum deviation = 0.0062?(11)?Å] form a dihedral angle of 3.47?(5)°. In the crystal, N-H?N and C-H?O hydrogen bonds link the mol-ecules into two-dimensional networks parallel to the bc plane. C-H?? and ?-? [centroid-centroid separation = 3.6796?(8)?Å] inter-actions further stabilize the crystal structure.

| S-EPMC3414335 | biostudies-literature

6-Bromo-3-{2-[2-(diphenyl-methyl-ene)hydrazin-yl]-1,3-thia-zol-5-yl}-2H-chromen-2-one chloro-form monosolvate.

Project description:In the title compound, C(25)H(16)BrN(3)O(2)S·CHCl(3), the thia-zole ring is approximately planar [maximum deviation = 0.002?(3)?Å] and makes dihedral angles of 10.75?(14) and 87.75?(15)/2.80?(14)° with the pyran ring system and the two terminal phenyl rings, respectively. The solvent mol-ecule is disordered over two sets of sites, with refined occupancies of 0.639?(7) and 0.361?(7). In the crystal, mol-ecules are connected via pairs of weak C-H?O inter-actions, forming centrosymmetric dimers. An intra-molecular C-H?O hydrogen bond generates an S(6) ring motif.

| S-EPMC3089344 | biostudies-other

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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