Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(2-Cyano-ethyl-sulfan-yl)-5'-(pyridin-4-yl)tetra-thia-fulvalene.

ABSTRACT: In the title compound, C(14)H(10)N(2)S(5) [systematic name; 3-({2-[4-(pyridin-4-yl)-2H-1,3-dithiol-2-yl-idene]-2H-1,3-dithiol-4-yl}sul-fan-yl)propane-nitrile], all of the non-H atoms except for the cyano-ethyl-sulfanyl group, are approximately coplanar [maxium deviation = 0.090?(3)?Å]. The two five-membered 1,3-dithiole rings are twisted by 2.6?(2)°. Weak inter-molecular S?S inter-actions occur [3.586?(4) and 3.530?(4)?Å].

SUBMITTER: Li H

PROVIDER: S-EPMC3120500 | biostudies-other | 2011 Jun

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

4-(2-Cyano-ethyl-sulfan-yl)-5'-(pyridin-4-yl)tetra-thia-fulvalene.

Li Haiyun H Wang Guannan G Xiao Xunwen X

Acta crystallographica. Section E, Structure reports online 20110520 Pt 6

In the title compound, C(14)H(10)N(2)S(5) [systematic name; 3-({2-[4-(pyridin-4-yl)-2H-1,3-dithiol-2-yl-idene]-2H-1,3-dithiol-4-yl}sul-fan-yl)propane-nitrile], all of the non-H atoms except for the cyano-ethyl-sulfanyl group, are approximately coplanar [maxium deviation = 0.090 (3) Å]. The two five-membered 1,3-dithiole rings are twisted by 2.6 (2)°. Weak inter-molecular S⋯S inter-actions occur [3.586 (4) and 3.530 (4) Å]. ...[more]

PMID: 21754838

Similar Datasets

2,3-Bis[(2-cyano-eth-yl)sulfan-yl]-1,4,5,8-tetra-thia-fulvalene-6,7-dicarbonitrile.

Project description:In the title compound, C(14)H(8)N(4)S(6), the two five-membered rings lie in the same plane with an r.m.s. deviation of 0.0334?(5)?Å. The crystal structure features inter-molecular S?N inter-actions of 3.295?(4)?Å.

| S-EPMC3007503 | biostudies-literature

2,3-Bis(ethyl-sulfan-yl)-1,4,5,8-tetra-thia-fulvalene-6,7-dicarbonitrile.

Project description:In the title compound, C(12)H(10)N(2)S(6), all non-H atoms, except for those in the ethyl groups, lie in the same non-crystallographic plane, with a r.m.s. deviation of 0.0366?(5)?Å. In the crystal structure, mol-ecules are linked through weak C-H?N hydrogen bonds between methyl and cyano groups, forming centrosymmetric dimers. The dimers are arranged along the a axis, due to inter-molecular N?S [3.337?(4)?Å] inter-actions.

| S-EPMC3213538 | biostudies-literature

Ethyl 2-[({[4-amino-5-cyano-6-(methyl-sulfan-yl)pyridin-2-yl]carbamo-yl}meth-yl)sulfan-yl]acetate monohydrate.

Project description:The title compound, C13H16N4O3S2·H2O, crystallizes in a 'folded' conformation with the ester group lying over the carbamoyl moiety, with one solvent water mol-ecule. The mol-ecular conformation is stabilized by an intra-molecular C-H?O hydrogen bond, and an N-H?O hydrogen-bonding inter-action involving the lattice water mol-ecule. The packing involves N-H?N, N-H?O, O-H?N and O-H?O hydrogen bonds and consists of tilted layers running approximately parallel to the c axis, with the ester groups on the outer sides of the layers and with channels running parallel to (101).

| S-EPMC4120541 | biostudies-other

2,3-Bis(methyl-sulfan-yl)-1,4,5,8-tetra-thia-fulvalene.

Project description:In the title compound, C(8)H(8)S(6), the five-membered rings form a dihedral angle of 25.06?(9)°. In the absence of short inter-molecular contacts, the mol-ecules are packed by van der Waals forces in the crystal.

| S-EPMC3011482 | biostudies-literature

Ethyl 2-{[4-(pyridin-4-yl)pyrimidin-2-yl]sulfan-yl}acetate.

Project description:In the title mol-ecule, C(13)H(13)N(3)O(2)S, the pyridine and pyrimidine rings form a dihedral angle of 3.8 (1)°. The crystal packing exhibits weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC3052020 | biostudies-literature

2-Cyano-N'-[1-(pyridin-2-yl)ethyl-idene]acetohydrazide.

Project description:In the title compound, C(10)H(10)N(4)O, the dihedral angle between the pyridine ring and the -C=O(CH(2))CN group is 24.08?(12)°. In the crystal, inversion dimers linked by pairs of N-H?N hydrogen bonds generate R(2) (2)(8) loops.

| S-EPMC3515292 | biostudies-literature

Crystal structure of N-[4-amino-5-cyano-6-(methyl-sulfan-yl)pyridin-2-yl]-2-(cyclo-hexyl-sulfan-yl)acetamide.

Project description:In the title mol-ecule, C15H20N4OS2, the acetamido fragment is nearly coplanar with the pyridyl ring [C-N-C-C torsion angle = -4.1 (2)°], while the cyclo-hexyl-sulfanyl portion protrudes from this plane [N-C-C-S torsion angle = -40.8 (6)°]. In the crystal, alternating pairwise N-H⋯O and N-H⋯N hydrogen bonds across inversion centres form chains along [101], which are associated into stepped layers via offset π-π stacking between pyridyl rings [centroid-centroid distance = 3.566 (1) Å]. The cyclo-hexyl group and the two atoms of the S-C bond attached to it are disordered over two sets of sites with site-occupancy factors of 0.8845 (18) and 0.1155 (18).

| S-EPMC4186101 | biostudies-literature

Bis{2-[(pyridin-4-yl-?N)sulfan-yl]pyrazine}-silver(I) tetra-fluoridoborate.

Project description:In the title mononuclear complex, [Ag(C(9)H(7)N(3)S)(2)]BF(4), the Ag(I) ion adopts a virtually linear coordination geometry [N-Ag-N = 178.06?(11)°] with the two ligands bound to the metal atom via the pyridine N atoms. The metal-coordinated pyridine rings are almost coplanar, making a dihedral angle of 1.5?(2)°, while the two pendent pyrazine rings are arranged on the same side of the N-Ag-N line. Along the a axis, the mononuclear coordination units are stacked with ?-? inter-actions between the pyridine rings [centroid-centroid distance = 3.569?(4)?Å], leading to infinite chains. The chains are inter-connected through inter-molecular N(pyrazine)??(pyrazine) inter-actions forming layers parallel to the ab plane [N?centroid = 3.268?(5)?Å]. These layers are further stacked along the c-axis direction, furnishing a three-dimensional supra-molecular framework with the tetra-fluoridoborate anions embedded within the inter-stices.

| S-EPMC3254277 | biostudies-literature

(E)-Ethyl 2-cyano-2-(thia-zolidin-2-yl-idene)acetate.

Project description:The title compound, C(8)H(10)N(2)O(2)S, was prepared by the reaction of 2-cyano-3,3-bis-(methyl-sulfan-yl)acrylate and 2-amino-ethanethiol at 350 K. The mol-ecular structure and packing are stabilized by N-H⋯O hydrogen-bond inter-actions. All the non-H atoms are nearly in the same plane with the maximum deviation being 0.08 Å.

| S-EPMC2959598 | biostudies-literature

Crystal structure of N-[4-amino-5-cyano-6-(methyl-sulfan-yl)pyridin-2-yl]acetamide hemihydrate.

Project description:The title compound, C9H10N4OS·0.5H2O, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit, together with a water mol-ecule of crystallization. The acetamide moiety, which has an extended conformation, is inclined to the pyridine ring by 7.95 (16)° in mol-ecule A and by 1.77 (16)° in mol-ecule B. In the crystal, the A and B mol-ecules are linked by two N-H⋯Ocarbon-yl hydrogen bonds, forming a dimer. The dimers are linked via N-H⋯N hydrogen bonds, forming ribbons that are linked by N-H⋯Owater hydrogen bonds to form sheets parallel to (110). The sheets are linked by O-H⋯N hydrogen bonds, forming slabs, and between the slabs there are weak slipped parallel π-π inter-actions [inter-centroid distance = 3.734 (2) Å, inter-planar distance = 3.3505 (11) Å and slippage = 1.648 Å], forming a three-dimensional structure.

| S-EPMC4350750 | 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