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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

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

Begum M S MS Howlader M B H MB Miyatake R R Zangrando E E Sheikh M C MC

Acta crystallographica. Section E, Crystallographic communications 20150225 Pt 3

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. ...[more]

PMID: 25844247

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

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