Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of S-hexyl (E)-3-(4-methoxy-benzyl-idene)di-thio-carbazate.

ABSTRACT: In the title compound, C15H22N2OS2, the di-thio-carbazate group adopts an EE conformation with respect to the C=N bond of the benzyl-idene moiety. The hexyl side chain adopts an extended conformation and the C-S-C-C torsion angle is -93.36?(13)°. In the crystal, inversion dimers linked by pairs of N-H?S hydrogen bonds generate R 2 (2)(8) loops.

SUBMITTER: Begum MS

PROVIDER: S-EPMC4350723 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Crystal structure of S-hexyl (E)-3-(4-methyl-benzyl-idene)di-thio-carbazate.

Project description:In the title compound, C15H22N2S2, the di-thio-carbazate group adopts an E conformation with respect to the C=N bond of the benzyl-idene moiety. In the crystal, mol-ecules are linked by pairs of N-H?S hydrogen bonds, forming inversion dimers with an R (2) 2(8) ring motif. The dimers are linked via C-H?? inter-actions, forming chains propagating along [100].

| S-EPMC4384598 | biostudies-literature

Crystal structure of S-hexyl (E)-3-(2-hy-droxy-benzyl-idene)di-thio-carbazate.

Project description:The title compound, C14H20N2OS2 [systematic name: S-hexyl (E)-2-(2-hy-droxy-benzyl-idene)hydrazine-1-carbodi-thio-ate], crystallizes with four independent mol-ecules (A-D) in the asymmetric unit. All four mol-ecules adopt an E conformation with respect to the C=N bond of the benzyl-idene moiety and have an intra-molecular O-H⋯N hydrogen bond generating an S(6) ring motif. In the crystal, the A and D mol-ecules are connected by a pair N-H⋯S hydrogen bonds, forming a dimer with an R 2 (2)(8) ring motif. In the case of mol-ecules B and C, they are linked to themselves by pairs of N-H⋯S hydrogen bonds, forming B-B and C-C inversion dimers with R 2 (2)(8) ring motifs.

| S-EPMC4778818 | biostudies-literature

Crystal structure of S-octyl (E)-3-(4-meth-oxy-benzyl-idene)di-thio-carbazate.

Project description:As already observed in similar mol-ecules, the di-thio-carbazate group in the title compound, C17H26N2OS2, adopts an EE configuration with respect to the C=N bond of the benzyl-idene moiety. In the crystal, mol-ecules are connected into inversion dimers by pairs of N-H⋯S hydrogen bonds. The dimers are linked by weak π-π inter-actions, with centroid-to-centroid distances of 3.723 (11) Å, forming chains parallel to [110].

| S-EPMC4438792 | biostudies-literature

Crystal structure of benzyl 3-(3-methyl-phen-yl)di-thio-carbazate.

Project description:In the title compound, C15H16N2S2, the central CN2S2 residue is almost planar (r.m.s. deviation = 0.0354 Å) and forms dihedral angles of 56.02 (4) and 75.52 (4)° with the phenyl and tolyl rings, respectively; the dihedral angle between the aromatic rings is 81.72 (5)°. The conformation about the N-N bond is gauche [C-N-N-C = -117.48 (15)°]. Overall, the mol-ecule has the shape of the letter L. In the crystal packing, supra-molecular chains along the a axis are formed by N-H⋯S(thione) hydrogen bonds whereby the thione S atom accepts two such bonds. The hydrogen bonding leads to alternating edge-shared eight-membered {⋯HNCS}2 and 10-membered {⋯HNNH⋯S}2 synthons. The chains are connected into layers by phen-yl-tolyl C-H⋯π inter-actions; the layers stack along the c axis with no specific inter-actions between them.

| S-EPMC4438800 | biostudies-literature

Crystal structure of 3-benzyl-1-[(cyclo-hexyl-idene)amino]-thio-urea.

Project description:The conformation of the title compound, C14H19N3S, is partially determined by an intra-molecular N-H⋯N hydro-gen-bond inter-action, although the N-H⋯N angle of 108° is quite small. The cyclo-hexyl-idene ring has a chair conformation and its mean plane is inclined to the benzene ring by 46.30 (8)°. In the crystal, mol-ecules are linked by pairs of N-H⋯S hydrogen bonds, forming inversion dimers, with an R 2 (2)(8) ring motif. The dimers are reinforced by pairs of C-H⋯S hydrogen bonds, and are linked by further weak C-H⋯S hydrogen bonds, forming chains propagating along [100].

| S-EPMC4719888 | biostudies-literature

S-Benzyl 3-[1-(6-methyl-pyridin-2-yl)ethyl-idene]di-thio-carbazate: crystal structure and Hirshfeld surface analysis.

Project description:In the title di-thio-carbazate ester, C16H17N3S2 (systematic name: (Z)-{[(benzyl-sulfan-yl)methane-thio-yl]amino}[1-(6-methyl-pyridin-2-yl)ethyl-idene]amine), the central methyl-idenehydrazinecarbodi-thio-ate (C2N2S2) core is almost planar (r.m.s. deviation = 0.0111 Å) and forms dihedral angles of 71.67 (3)° with the approximately orthogonally inclined thio-ester phenyl ring, and 7.16 (7)° with the approximately coplanar substituted pyridyl ring. The latter arrangement and the Z configuration about the imine-C=N bond allows for the formation of an intra-molecular hydrazine-N-H⋯N(pyrid-yl) hydrogen bond that closes an S(6) loop. In the crystal, phenyl-C-H⋯S(thione), methyl-ene-C-H⋯π(pyrid-yl), methyl-ene- and phenyl-C-H⋯π(phen-yl) contacts connect mol-ecules into supra-molecular layers propagating in the bc plane; the layers stack along the a axis with no directional inter-actions between them. The analysis of the Hirshfeld surface indicates the relative importance of an intra-layer phenyl-H⋯H(pyrid-yl) contact upon the mol-ecular packing.

| S-EPMC5956350 | biostudies-literature

Crystal structure of bis-[S-hexyl 3-(4-methyl-benzyl-idene)di-thio-carbazato-?(2) N (3),S]nickel(II).

Project description:In the title complex, [Ni(C15H21N2S2)2], the Ni(II) atom exhibits a square-planar coordination geometry and is located on an inversion centre leading to a trans configuration of the N,S-chelating ligands. In the crystal, the complex mol-ecules stack at a distance of 4.6738?(3)?Å along the a axis, which exclude any significant inter-actions between the aromatic rings.

| S-EPMC4384570 | biostudies-literature

Crystal structure of bis-{S-hexyl 3-[4-(di-methyl-amino)-benzyl-idene]di-thio-carbazato-κ(2) N (3),S}copper(II).

Project description:In the title complex, [Cu(C16H24N3S2)2], the Cu(II) atom is coordinated by two azomethine N and two thiol-ate S atoms of the chelating Schiff base ligands, resulting in a distorted square-planar coordination environment. The S-Cu-N chelating angle is of 84.41 (5)°. The Cu(II) atom is located on a crystallographic inversion centre, leading to a trans configuration of the N,S-chelating ligands.

| S-EPMC4459341 | biostudies-literature

Crystal structure of bis-[S-hexyl 3-(4-methyl-benzyl-idene)di-thio-carbazato-κ(2) N (3),S]palladium(II).

Project description:The whole mol-ecule of the title complex, [Pd(C15H21N2S2)2], is generated by twofold rotational symmetry. The palladium(II) atom exhibits a square-planar coordination geometry, and is located on the crystallographic twofold axis that induces a cis configuration of the N,S chelating ligands. In the crystal, mol-ecules stack along the c-axis direction and there are no significant inter-molecular inter-actions present. The structure was refined as an inversion twin with a final BASF parameter of 0.34 (2).

| S-EPMC4350759 | biostudies-literature

Crystal structure of benzyl (E)-2-(3,4-di-meth-oxy-benzyl-idene)hydrazine-1-carbodi-thio-ate.

Project description:The title compound, C17H18N2O2S2, synthesized via a condensation reaction between S-benzyl di-thio-carbazate and 3,4-di-meth-oxy-benzaldehyde, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. Both mol-ecules have an L-shape but differ in the orientation of the benzyl ring with respect to the 3,4-di-meth-oxy-benzyl-idine ring, this dihedral angle is 65.59?(8)° in mol-ecule A and 73.10?(8)° in mol-ecule B. In the crystal, the A and B mol-ecules are linked via pairs of N-H?S hydrogen bonds, forming dimers with an R 2 (2)(8) ring motif. The dimers are linked via pairs of C-H?O hydrogen bonds, giving inversion dimers of dimers. These units are linked by C-H?? inter-actions, forming ribbons propagating in the [100] direction.

| S-EPMC4384544 | 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