Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Begum MS

PROVIDER: S-EPMC4778818 | biostudies-literature | 2016 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

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

Acta crystallographica. Section E, Crystallographic communications 20160206 Pt 3

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 ...[more]

PMID: 27006789

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⋯π inter-actions, forming chains propagating along [100].

| S-EPMC4384598 | biostudies-literature

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

Project description: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.

| S-EPMC4350723 | 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 2-[(E)-4-benz-yloxy-2-hy-droxy-benzyl-idene]-N-cyclo-hexyl-hydrazinecarbo-thio-amide aceto-nitrile hemisolvate.

Project description:The asymmetric unit of the title compound, C21H25N3O2S·0.5C2H3N, contains two independent mol-ecules with almost similar structural properties along with a solvent mol-ecule of aceto-nitrile. The compound exists in the E conformation with respect to the azomethine C=N double bond. The hydrazinecarbo-thio-amide moieties in both independent mol-ecules are almost planar [maximum deviations of 0.013 (2) and 0.007 (2) Å]. The mol-ecular conformation is stabilized in each case by an intra-molecular N-H⋯N hydrogen bond. In the crystal, pairs of N-H⋯S hydrogen bonds link each of the independent mol-ecules into inversion dimers. The dimers are inter-connected by means of three C-H⋯π inter-actions.

| S-EPMC4186196 | 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

(E)-Methyl 3-(3,5-dibromo-2-hy-droxy-benzyl-idene)carbazate.

Project description:The title compound, C(9)H(8)Br(2)N(2)O(3), crystallizes with two very similar independent mol-ecules in the asymmetric unit, each of which adopts a trans configuration with respect to the C=N bond. Intra-molecular O-H⋯N hydrogen bonds are observed in each independent mol-ecule. In the crystal structure, mol-ecules are linked into chains propagating along [010] by N-H⋯O and C-H⋯O hydrogen bonds. In addition, C-H⋯π inter-actions stabilize the structure.

| S-EPMC3007842 | biostudies-literature

Methyl 3-(2-hy-droxy-benzyl-idene)-2-methyl-dithio-carbazate.

Project description:In the title compound, C(10)H(12)N(2)OS(2), the thione and S-methyl groups are syn. An intra-molecular bifurcated O-H⋯(S,N) hydrogen bond occurs.

| S-EPMC3344635 | biostudies-literature

Crystal structure of (<i>E</i>)-<i>N</i>-cyclo-hexyl-2-(2-hy-droxy-3-methyl-benzyl-idene)hydrazine-1-carbo-thio-amide.

Project description:The asymmetric unit of the title compound, C15H21N3OS, comprises of two crystallographically independent mol-ecules (A and B). Each mol-ecule consists of a cyclo-hexane ring and a 2-hy-droxy-3-methyl-benzyl-idene ring bridged by a hydrazinecarbo-thio-amine unit. Both mol-ecules exhibit an E configuration with respect to the azomethine C=N bond. There is an intra-molecular O-H⋯N hydrogen bond in each mol-ecule forming an S(6) ring motif. The cyclo-hexane ring in each mol-ecule has a chair conformation. The benzene ring is inclined to the mean plane of the cyclo-hexane ring by 47.75 (9)° in mol-ecule A and 66.99 (9)° in mol-ecule B. The mean plane of the cyclo-hexane ring is inclined to the mean plane of the thio-urea moiety [N-C(=S)-N] by 55.69 (9) and 58.50 (8)° in mol-ecules A and B, respectively. In the crystal, the A and B mol-ecules are linked by N-H⋯S hydrogen bonds, forming 'dimers'. The A mol-ecules are further linked by a C-H⋯π inter-action, hence linking the A-B units to form ribbons propagating along the b-axis direction. The conformation of a number of related cyclo-hexa-nehydrazinecarbo-thio-amides are compared to that of the title compound.

| S-EPMC6659332 | biostudies-literature

Crystal structure of (E)-4-hy-droxy-N'-(3-hy-droxy-benzyl-idene)benzohydrazide monohydrate.

Project description:In the title benzohydrazide hydrate, C14H12N2O3·H2O, the dihedral angle between the aromatic rings is 58.11 (6)° and the C=O and N-H groups adopt an anti orientation. The main twist in the mol-ecule occurs about the C(=O)-Car (ar = aromatic) bond, with an N-C(=O)-Car-Car torsion angle of -43.5 (2)°. In the crystal, the components are linked by N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds. These inter-actions generate [10-1] chains, with adjacent organic mol-ecules linked by inversion symmetry generating either pairs of N-H⋯O links [R 2 (2)(16) loops] or pairs of O-H⋯O links [R 2 (2)(20) loops]. Pairs of water mol-ecules are located in the R 2 (2)(20) loops and form their own O-H⋯O and O-H⋯N hydrogen bonds to adjacent organic mol-ecules in the chain. Finally, an inter-chain O-H⋯O hydrogen-bond link from the 4-hy-droxy group generates (010) sheets.

| S-EPMC4186143 | biostudies-literature

Crystal structure of 2-(2,3-di-methyl-anilino)-N'-[(1E)-2-hy-droxy-benzyl-idene]benzohydrazide.

Project description:The asymmetric unit of the title compound, C22H21N3O2, consists of two independent mol-ecules (A and B) having differing conformations. The differences mainly concern the dihedral angles which the hy-droxy-phenyl and di-methyl-phenyl rings subtend to the central phenyl-ene ring, these being 30.16 (6) and 58.60 (6)° in mol-ecule A and 13.42 (7) and 60.31 (7)° in B. With the exception of the dimethyphenyl substituent, the conformations of the rest of each mol-ecule are largely determined by intra-molecular O-H⋯N and N-H⋯O hydrogen bonds. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules into chains extending parallel to the a axis in which the types of mol-ecules alternate in an …A…B…A…B… fashion.

| S-EPMC4719921 | 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