Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 4-((1E)-1-{(2Z)-2-[4-(4-bromo-phen-yl)-3-phenyl-2,3-di-hydro-1,3-thia-zol-2-yl-idene]hydrazin-1-yl-idene}eth-yl)phenol hemihydrate.

ABSTRACT: In the title compound, C23H18BrN3OS·0.5H2O, the bromo-phenyl, phenyl and phenol rings make dihedral angles of 46.5?(1), 66.78?(8) and 15.4?(2)°, respectively, with the mean squares plane of the thia-zol-idene ring. In the crystal, the lattice water mol-ecule is hydrogen bonded to the phenol group and makes a weaker O-H?N connection to an inversion-related mol-ecule, forming a ring while weak pairwise C-H?S inter-actions involving inversion-related mol-ecules form a second ring. Both these motifs result in the formation of two-dimensional networks lying parallel to (10-1).

SUBMITTER: Mague JT

PROVIDER: S-EPMC4257180 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 4-((1E)-1-{(2Z)-2-[4-(4-bromo-phen-yl)-3-phenyl-2,3-di-hydro-1,3-thia-zol-2-yl-idene]hydrazin-1-yl-idene}eth-yl)phenol hemihydrate.

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

Acta crystallographica. Section E, Structure reports online 20140924 Pt 10

In the title compound, C23H18BrN3OS·0.5H2O, the bromo-phenyl, phenyl and phenol rings make dihedral angles of 46.5 (1), 66.78 (8) and 15.4 (2)°, respectively, with the mean squares plane of the thia-zol-idene ring. In the crystal, the lattice water mol-ecule is hydrogen bonded to the phenol group and makes a weaker O-H⋯N connection to an inversion-related mol-ecule, forming a ring while weak pairwise C-H⋯S inter-actions involving inversion-related mol-ecules form a second ring. Both these motifs ...[more]

PMID: 25484708

Similar Datasets

2-((1E)-1-{2-[(2Z)-3,4-Diphenyl-2,3-di-hydro-1,3-thia-zol-2-yl-idene]hydrazin-1-yl-idene}eth-yl)pyridin-1-ium bromide monohydrate.

Project description:In the title compound, C22H19N4S(+)·Br(-)·H2O, the dihedral angles between the phenyl groups and the mean plane of the thia-zolyl-idene ring are 34.69 (13) and 64.27 (13)°, respectively, while that between the thia-zolyl-idene and pyridinium rings is 14.73 (13)°. In the crystal, zigzag chains of alternating bromide ions and water mol-ecules associate through O-H⋯Br inter-actions run in channels approximately parallel to the b axis. These chains help form parallel chains of cations through N-H⋯O, C-H⋯N and C-H⋯Br hydrogen bonds.

| S-EPMC3998596 | biostudies-literature

2-((1E)-1-{2-[(2Z)-4-(4-Bromo-phen-yl)-3-phenyl-2,3-di-hydro-1,3-thia-zol-2-yl-idene]hydrazin-1-yl-idene}eth-yl)pyridin-1-ium bromide monohydrate.

Project description:In the title hydrated molecular salt, C22H18BrN4S(+)·Br(-)·H2O, the aromatic rings make dihedral angles of 14.20 (12), 34.29 (10) and 68.75 (11)° with the thia-zole ring. In the crystal, mol-ecules are linked into chains running parallel to the a axis by association of the bromide ions and the water mol-ecules of crystallization with the cations via N-H⋯O, O-H⋯Br, C-H⋯N and C-H⋯Br hydrogen-bonding inter-actions. C-H⋯π and C-Br⋯π [3.7426 (11) Å, 161.73 (7)°] inter-actions are also observed, forming infinite chains extending along the b-axis direction.

| S-EPMC3998394 | 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

Methyl 2-((2Z,5Z)-4-oxo-3-phenyl-2-{2-[(1E)-1,2,3,4-tetra-hydro-naphthalen-1-yl-idene]hydrazin-1-yl-idene}-1,3-thia-zolidin-5-yl-idene)acetate.

Project description:In the title compound, C22H19N3O3S, the six-membered ring of the 1,2,3,4-tetra-hydro-naphthalene ring system adopts an envelope conformation with the central CH2 C atom as the flap. The mol-ecular conformation is stabilized by an S⋯O contact, forming a pseudo-five-membered ring. In the crystal, mol-ecules are linked via C-H⋯O hydrogen bonds into chains propagating along [102].

| S-EPMC3998598 | biostudies-literature

Methyl (2Z)-2-{(2Z)-3-[(cyclo-pentyl-idene)amino]-4-oxo-2-phenyl-imino-1,3-thia-zol-idin-5-yl-idene}acetate.

Project description:In the title compound, C17H17N3O3S, the thia-zole ring is nearly planar [maximum deviation = 0.015 (1) Å for the ring N atom] and the cyclo-pentane ring has a twist conformation. The mol-ecular conformation is stabilized by a hypervalent inter-action between the S atom and the ester group carbonyl O atom, with an S⋯O distance of 2.7931 (10) Å. In the crystal, C-H⋯O inter-actions generate chains of mol-ecules propagating along [110] and π-π stacking inter-actions [centroid-centroid distance = 3.4677 (7) Å] between the thia-zole rings organize these chains into (001) layers.

| S-EPMC3998438 | biostudies-literature

n-Butyl-dichlorido(2-{(1E)-1-[2-(pyridin-2-yl)hydrazin-1-yl-idene]eth-yl}phenolato)tin(IV).

Project description:Two independent mol-ecules comprise the asymmetric unit of the title compound, [Sn(C(4)H(9))(C(13)H(12)N(3)O)Cl(2)]. The Sn atom in each is coordinated by the tridentate ligand via the phenoxide O, hydrazine N and pyridyl N atoms, forming five- and six-membered chelate rings. The approximately octa-hedral coordination geometry is completed by the ?-C atom of the n-butyl group (which is trans to the hydrazine N atom) and two mutually trans Cl atoms. Differences between the mol-ecules are evident in the relative planarity of the chelate rings and in the conformations of the n-butyl groups [C-C-C-C = 177.2?(5) and -64.4?(11)°]. Significant differences in the Sn-Cl bond lengths are related to the formation of N-H?Cl hydrogen bonds, which link the mol-ecules comprising the asymmetric unit into dimeric aggregates. These are consolidated in the crystal packing by C-H?Cl contacts. The structure was refined as an inversion twin; the minor twin component is 37?(3)%.

| S-EPMC3009310 | biostudies-literature

Crystal structure of ethyl 2-[2-((1E)-{(1E)-2-[2-(2-eth-oxy-2-oxoeth-oxy)benzyl-idene]hydrazin-1-yl-idene}meth-yl)phen-oxy]acetate.

Project description:The complete mol-ecule of the title compound, C22H24N2O6, is generated by crystallographic inversion symmetry and is approximately planar (r.m.s. deviation of the non-H atoms = 0.134 Å). The packing consists of inter-digitated sheets inclined at 25.9 (4)° to one another and linked by short C-H⋯O hydrogen bonds.

| S-EPMC4331898 | 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

Crystal structure of 2-((1E)-{2-[bis-(2-methyl-benzyl-sulfan-yl)methyl-idene]hydrazin-1-yl-idene}meth-yl)-6-meth-oxy-phenol.

Project description:In the title compound, C25H26N2O2S2, the central CN2S2 atoms are almost coplanar (r.m.s. deviation = 0.0058 Å). One phenyl ring clearly lies to one side of the central plane, while the other is oriented in the plane but splayed. Despite the different relative orientations, the phenyl rings form similar dihedral angles of 64.90 (3) and 70.06 (3)° with the central plane, and 63.28 (4)° with each other. The benzene ring is twisted with respect to the central plane, forming a dihedral angle of 13.17 (7)°. The S2C=N, N-N and N-N=C bond lengths of 1.2919 (19), 1.4037 (17) and 1.2892 (19) Å, respectively, suggest limited conjugation over these atoms; the configuration about the N-N=C bond is E. An intra-molecular O-H⋯N hydrogen bond is noted. In the crystal, phen-yl-meth-oxy C-H⋯O and phen-yl-phenyl C-H⋯π inter-actions lead to supra-molecular double chains parallel to the b axis. These are connected into a layer via meth-yl-phenyl C-H⋯π inter-actions, and layers stack along the a axis, being connected by weak π-π inter-actions between phenyl rings [inter-centroid distance = 3.9915 (9) Å] so that a three-dimensional architecture ensues.

| S-EPMC4438809 | biostudies-literature

(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

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