Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4,5-Bis(isopropyl-sulfan-yl)benzene-1,2-dicarbonitrile.

ABSTRACT: In the title compound, C(14)H(16)N(2)S(2), the C atoms of the aromatic ring, the two cyanide groups and the two S atoms of the isopropyl-sulfanyl groups are almost coplanar [maximum deviation from the mean plane = 0.042?(7)?Å]. In the crystal, inversion dimers linked by aromatic ?-? stacking occur, with a centroid-centroid separation of 3.7543?(8)?Å.

SUBMITTER: Wu X

PROVIDER: S-EPMC2983823 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

4,5-Bis(isopropyl-sulfan-yl)benzene-1,2-dicarbonitrile.

Wu Xingcui X Jiang Jianzhuang J Zhang Xiaomei X

Acta crystallographica. Section E, Structure reports online 20100313 Pt 4

In the title compound, C(14)H(16)N(2)S(2), the C atoms of the aromatic ring, the two cyanide groups and the two S atoms of the isopropyl-sulfanyl groups are almost coplanar [maximum deviation from the mean plane = 0.042 (7) Å]. In the crystal, inversion dimers linked by aromatic π-π stacking occur, with a centroid-centroid separation of 3.7543 (8) Å. ...[more]

PMID: 21580634

Similar Datasets

1,2-Bis(undecyl-sulfan-yl)benzene.

Project description:In the title compound, C(28)H(50)S(2), the alkyl chains adopt a fully extended all-trans conformation and each of them is almost perfectly planar. One of the alkyl chains is coplanar with the benzene ring and the other is twisted out of the benzene ring plane; the C-C-S-C torsion angles are 176.4?(2) and 80.8?(3)°. In the crystal structure, an inter-molecular S?S inter-action [3.2123?(13)?Å] links the mol-ecules into a centrosymmetric dimer; dimers are linked through weak C-H?? and C-H?S inter-actions, forming a column along the a axis.

| S-EPMC2961508 | biostudies-literature

1,2-Bis(bromo-meth-yl)-4,5-dimethoxy-benzene.

Project description:Colourless crystals of the title compound, C(10)H(12)Br(2)O(2), were synthesized from 1,2-dimethoxy-benzene. The crystal structure is stabilized by inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2969947 | biostudies-literature

4-(Phenyl-sulfan-yl)benzene-1,2-dicarbonitrile.

Project description:In the title compound, C(14)H(8)N(2)S, the dicyano-substituted aromatic ring and the phenyl ring attached to the central S atom adopt an angular V-shaped configuration. The dihedral angle between the rings is 103.6°.

| S-EPMC3009215 | biostudies-literature

Diethyl 4,5-diphenyl-3,6-bis-(trimethyl-sil-yl)benzene-1,2-dicarboxyl-ate.

Project description:In the title compound, C(30)H(38)O(4)Si(2), the two phenyl rings are twisted away from the central benzene ring by 70.28 (8) and 67.42 (7)°. The two Si atoms attached to the benzene ring deviate in opposite directions from the ring plane by 0.258 (3) and 0.206 (3) Å, respectively. One ethyl group is disordered over two conformations in a 0.568 (5):0.432 (5) ratio. The crystal packing exhibits weak inter-molecular C-H⋯O inter-actions.

| S-EPMC3152123 | biostudies-literature

1,2-Bis[bis-(methyl-sulfan-yl)methyl-ene]hydrazine.

Project description:The title compound, C(6)H(12)N(2)S(4), was obtained as a by-product (8%) during the reaction of the electrogenerated cyano-methyl anion with phenyl-amine, carbon disulfide and methyl iodide. The mol-ecule, with the exception of 8 H atoms, lies on a crystallographic mirror plane and is arranged around an inversion centre located at the mid-point of the N-N bond.

| S-EPMC2961342 | biostudies-literature

1,2-Bis(dibromo-meth-yl)benzene.

Project description:In the title compound, C(8)H(6)Br(4), intra-molecular C-H?Br hydrogen bonds generate two S(6) rings. The two geminal bromine-atom substituents point to opposite sides of the aromatic ring system. In the crystal, mol-ecules are linked by inter-molecular ?-? inter-actions with centroid-centroid distances of 3.727?(9) and 3.858?(9)?Å.

| S-EPMC3254285 | biostudies-literature

Bis(acetato-?O)bis-(4,5-dimethyl-benzene-1,2-diamine-?N)zinc.

Project description:The structure of the title compound, [Zn(CH(3)COO)(2)(C(8)H(12)N(2))(2)], has one half molecule in the asymmetric unit. The Zn(II) atom is situated on a twofold rotation axis and is tetrahedrally coordinated by two N and two O atoms. The crystal packing displays inter-molecular N-H?O hydrogen bonds and intra-molecular N-H?O and N-H?N hydrogen bonding.

| S-EPMC3414110 | biostudies-literature

Bis(benzyl-aminium) 4,5-dichloro-benzene-1,2-dicarboxyl-ate monohydrate.

Project description:In the structure of the title salt, 2C(7)H(10)N(+)·C(8)H(2)Cl(2)O(4) (2-)·H(2)O, the two benzyl-aminium anions have different conformations, one being essentially planar and the other having the side chain rotated out of the benzene plane [minimum ring to side-chain C-C-C-N torsion angles = -3.6?(6) and 50.1?(5)°, respectively]. In the 4,5-dichloro-phthalate dianion, the carboxyl-ate groups make dihedral angles of 23.0?(2) and 76.5?(2)° with the benzene ring. In the crystal, aminium N-H?O and water O-H?O hydrogen-bonding associations with carboxyl-ate O-atom acceptors give a two-dimensional duplex sheet structure which extends along the (011) plane. Weak ?-? inter-actions are also present between the benzene ring of the dianion and one of the cation rings [minimum ring centroid separation = 2.749?(3)?Å].

| S-EPMC3379483 | biostudies-literature

1,2-Bis{4-[1-(anthracen-9-ylmeth-yl)-1H-1,2,3-triazol-4-yl]phen-yl}-1,2-bis-[4,5-bis-(methyl-sulfan-yl)-1,3-dithiol-2-yl-idene]ethane.

Project description:The title mol-ecule, C58H44N6S8, has point symmetry 2 (in the Schönfliess notation C2). The related crystallographic twofold axis bis-ects the central ethane bond while it is parallel to the monoclinic unique axis of the unit cell. The dithiole=C-C=dithiole torsion angle is 103.7?(4)° and the triazole-anthracene moieties adopt a pincer-like conformation. The crystal structure features C-H?S and C-H?N contacts. The distance between the stacked anthracene fragments [centroid-centroid separations of 3.6871?(19)?Å, off-set by 1.516?(3)?Å and mean anthracene plane-plane separations of 3.361?(2)?Å], which are parallel to (101) and (-101), indicates inter-molecular anthracene-anthracene ?-? contacts. One of the terminal methyl-sulfanyl groups was modelled as being disordered with two refined orientations that converged to occupancies of 0.809?(5) and 0.191?(5).

| S-EPMC3588842 | biostudies-other

[?-1,2-Bis(diphenyl-phosphan-yl)benzene-?P:P']bis-[chloridogold(I)].

Project description:In the crystal structure of the non-solvate form of the title compound, [Au(2)Cl(2)(C(30)H(24)P(2))], two almost linear P-Au(I)-Cl units [175.87?(3) and 171.48?(3)°] are in a skewed arrangement with a Cl-Au?Au-Cl torsion angle of -65.29?(3)° so as to form an intra-molecular Au?Au inter-action [3.0563?(2)?Å]. The complex mol-ecules are connected each other through inter-molecular C-H?? inter-actions, giving a sheet structure parallel to the bc plane.

| S-EPMC3050393 | 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