Browse
Submit Data
Databases
API
Help

Dataset Information

30 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-Methyl 3-(2-nitro-benzyl-idene)dithio-carbazate.

ABSTRACT: The asymmetric unit of the title compound, C(9)H(9)N(3)O(2)S(2), contains two independent mol-ecules, A and B, with similar bond dimensions. In both mol-ecules, the nitro group is tilted with respect to the aromatic ring [dihedral angles 32.0?(1)° in mol-ecule A and 34.0?(1)° in mol-ecule B]. The dithio-carbazate unit is nearly coplanar with the aromatic ring in both mol-ecules. For mol-ecule B, pairs of mol-ecules are linked by N-H?O and C-H?O hydrogen bonds about a centre of symmetry to form a dimer, whereas mol-ecules A are not involved in hydrogen bonding in the crystal structure.

SUBMITTER: Shan S

PROVIDER: S-EPMC2915011 | biostudies-literature | 2007 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-Methyl 3-(2-nitro-benzyl-idene)dithio-carbazate.

Shan Shang S Tian Yu-Liang YL Wang Wen-Long WL Wang Shan-Heng SH

Acta crystallographica. Section E, Structure reports online 20071206 Pt 1

The asymmetric unit of the title compound, C(9)H(9)N(3)O(2)S(2), contains two independent mol-ecules, A and B, with similar bond dimensions. In both mol-ecules, the nitro group is tilted with respect to the aromatic ring [dihedral angles 32.0 (1)° in mol-ecule A and 34.0 (1)° in mol-ecule B]. The dithio-carbazate unit is nearly coplanar with the aromatic ring in both mol-ecules. For mol-ecule B, pairs of mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds about a centre of symmetry to form a ...[more]

PMID: 21200929

Similar Datasets

Benzyl 3-[(E)-2-nitro-benzyl-idene]dithio-carbazate.

Project description:The title compound, C(15)H(13)N(3)O(2)S(2), was obtained from a condensation reaction of benzyl dithio-carbazate and 2-nitro-benzaldehyde. In the mol-ecule, the nearly planar dithio-carbazate fragment [r.m.s deviation = 0.0264?Å] is oriented at dihedral angles of 7.25?(17) and 74.09?(9)°with respect to the two benzene rings. The nitro group is twisted by a dihedral angle of 22.4?(7)° to the attached benzene ring. The nitro-benzene ring and dithio-carbazate fragment are located on the opposite sides of the C=N bond, showing an E configuration. In the crystal, mol-ecules are linked via inter-molecular N-H?S hydrogen bonds, forming centrosymmetric supra-molecular dimers. Weak C-H?? inter-action is also observed in the crystal structure.

| S-EPMC3213549 | biostudies-literature

(E)-4-Chloro-benzyl 3-(3-nitro-benzyl-idene)dithio-carbazate.

Project description:In the title compound, C(15)H(12)ClN(3)O(2)S(2), the dihedral angle between the aromatic rings is 89.71?(10)°. In the crystal, inversion dimers linked by pairs of N-H?S hydrogen bonds occur.

| S-EPMC2971783 | 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

Benzyl 3-[(E)-benzyl-idene]dithio-carbazate.

Project description:Crystals of the title compound, C(15)H(14)N(2)S(2), were obtained from a condensation reaction of benzyl dithio-carbazate and benzaldehyde. The mol-ecule assumes an E configuration about the N=C double bond. The phenyl ring of the thio-ester group is nearly perpendicular to the dithio-carbazate plane, with a dihedral angle of 84.60?(5)°. In the crystal structure, inter-molecular N-H?S hydrogen bonding links adjacent mol-ecules to form a centrosymmetric supra-molecular dimer.

| S-EPMC2961347 | biostudies-literature

(E)-Benzyl 3-(3-nitro-benzyl-idene)dithio-carbazate.

Project description:In the title compound, C(15)H(13)N(3)O(2)S(2), the dihedral angle between the aromatic rings is 87.8?(2)°. In the crystal, inversion dimers occur linked by pairs of N-H?S hydrogen bonds.

| S-EPMC2971807 | biostudies-other

Benzyl 2-methyl-3-[(E)-(thio-phen-2-yl)methyl-idene]dithio-carbazate.

Project description:In the title compound, C(14)H(14)N(2)S(3), the thione S atom and methyl group are syn, as are the two thio-ether S atoms. The mol-ecule is twisted, the dihedral angles between the central (C(2)N(2)S(2)) residue and the pendent 2-thienyl and phenyl rings being 21.57?(6) and 77.54?(3)°, respectively. In the crystal, mol-ecules assemble into a three-dimensional architecture via C-H?? inter-actions, involving both the five- and six-membered rings as acceptors, as well as S?S inter-actions [3.3406?(5)?Å] between centrosymmetrically related 2-thienyl rings.

| S-EPMC3344150 | biostudies-literature

Benzyl 3-[(E)-furfuryl-idene]dithio-carbazate.

Project description:In the title compound, C(13)H(12)N(2)OS(2), the mol-ecule assumes an E configuration, with the furan ring and dithio-carbazate units located on opposite sides of the N=C double bond. In the crystal structure, mol-ecules are linked via two inter-molecular N-H?S hydrogen bonds to form centrosymmetric dimers.

| S-EPMC2961401 | biostudies-literature

Benzyl (E)-3-(2-methyl-benzyl-idene)dithio-carbazate.

Project description:The title compound, C(16)H(16)N(2)S(2), was obtained from the condensation reaction of benzyl dithio-carbazate and 2-methyl-benzaldehyde. The asymmetric unit contains two independent mol-ecules. In both mol-ecules, the methyl-phenyl ring and the dithio-carbazate fragment are located on opposite sides of the C=N bond, showing an E conformation. In each mol-ecule, the dithio-carbazate fragment is approximately planar, the r.m.s deviations being 0.018 and 0.025?Å. The mean plane of dithio-carbazate group is oriented at dihedral angles of 7.9?(3) and 68.24?(12)°, respectively, to the methyl-phenyl and phenyl rings in one mol-ecule, while the corresponding angles in the other mol-ecule are 10.9?(3) and 69.76?(16)°. Inter-molecular N-H?S hydrogen bonding occurs in the crystal structure to generate inversion dimers for both molecules.

| S-EPMC3200894 | biostudies-other

Methyl (E)-3-(2-bromo-4,5-dimeth-oxy-benzyl-idene)dithio-carbazate.

Project description:The title compound, C(11)H(13)BrN(2)O(2)S(2), was obtained from the condensation reaction of methyl dithio-carbazate and 2-bromo-4,5-dimeth-oxy-benzaldehyde. In the mol-ecule, the benzene ring and dithio-carbazate fragment are located on opposite sides of the C=N bond, showing an E conformation. The dithio-carbazate fragment is approximately planar (r.m.s deviation = 0.0281?Å) and the mean plane is oriented at a dihedral angle of 11.38?(15)° with respect to the benzene ring. In the crystal, pairs of N-H?S hydrogen bonds link the mol-ecules into centrosymmetric dimers.

| S-EPMC3247333 | biostudies-literature

Benzyl (E)-3-(4-meth-oxy-benzyl-idene)dithio-carbazate.

Project description:The title compound, C(16)H(16)N(2)OS(2), was obtained from a condensation reaction of benzyl dithio-carbazate and 4-meth-oxy-benzaldehyde. In the mol-ecule, the meth-oxy-phenyl ring and dithio-carbazate fragment are located on opposite sides of the C=N double bond, showing an E configuration. The dithio-carbazate fragment is approximately planar (r.m.s. deviation = 0.0052?Å); its mean plane is oriented at dihedral angles of 8.19?(15) and 85.70?(13)°, respectively, to the meth-oxy-phenyl and phenyl rings. Inter-molecular N-H?S hydrogen bonds and weak C-H?? inter-actions are observed in the crystal structure.

| S-EPMC3247410 | biostudies-literature

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