Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-[2-Benzoyl-3,3-bis-(methyl-sulfan-yl)prop-2-enyl-idene]malononitrile.

ABSTRACT: The title compound, C(15)H(12)N(2)OS(2), is an example of a push-pull butadiene in which the electron-releasing methyl-sulfanyl groups and electron-withdrawing nitrile groups on either end of the butadiene chain enhance the conjugation in the system. Short intra-molecular C-H?S inter-actions are observed. In the crystal structure, an O?C short contact of 2.917?(3)?Å is observed.

SUBMITTER: Nirmala J

PROVIDER: S-EPMC2977267 | biostudies-literature | 2009 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-[2-Benzoyl-3,3-bis-(methyl-sulfan-yl)prop-2-enyl-idene]malononitrile.

Nirmala Joseph J Unnikrishnan N V NV Anabha E R ER Sudarsanakumar C C

Acta crystallographica. Section E, Structure reports online 20090701 Pt 8

The title compound, C(15)H(12)N(2)OS(2), is an example of a push-pull butadiene in which the electron-releasing methyl-sulfanyl groups and electron-withdrawing nitrile groups on either end of the butadiene chain enhance the conjugation in the system. Short intra-molecular C-H⋯S inter-actions are observed. In the crystal structure, an O⋯C short contact of 2.917 (3) Å is observed. ...[more]

PMID: 21583444

Similar Datasets

2-[2-(4-Methyl-benzo-yl)-3,3-bis-(methyl-sulfan-yl)prop-2-enyl-idene]malononitrile.

Project description:The title compound, C(16)H(14)N(2)OS(2), is an example of a push-pull butadiene in which the electron-releasing and electron-withdrawing attachments on either end of the butadiene chain enhance the conjugation in the system. The mol-ecules are linked by inter-molecular C-H?N inter-actions.

| S-EPMC2960846 | biostudies-other

1-Benzoyl-3,3-bis-(2-methyl-prop-yl)thio-urea.

Project description:The title compound, C(16)H(24)N(2)OS, is twisted about the central N(H)-C bond with the C-N-C-S torsion angle being 119.6 (3)°. The carbonyl O and thione S atoms are directed to opposite sides of the mol-ecule, a conformation that allows for the formation of a linear supra-molecular chain comprising alternating eight-membered {⋯HNCS}(2) and 14-membered {⋯HCNCNCO}(2) synthons.

| S-EPMC3052116 | biostudies-literature

1-[3-({[Bis(2-methyl-prop-yl)carbamo-thio-yl]amino}-carbon-yl)benzoyl]-3,3-bis-(2-methyl-prop-yl)thio-urea.

Project description:The title compound, C26H42N4O2S2, adopts a shallow U-shape as both pendant arms of the 1,3-substituted benzene ring are orientated in the same direction. The thione S atoms lie to the same side of the benzene ring and the carbonyl O atoms to the other. The most prominent feature of the crystal packing is the formation of inversion dimers mediated by N-H?S hydrogen bonds. One of the 2-methyl-propyl groups is statistically disordered over two positions.

| S-EPMC3884506 | biostudies-literature

3,3-Bis(methyl-sulfan-yl)-1-(4-nitro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C11H11NO3S2, the S-Csp (2) bonds are shorter [1.746 (3) and 1.750 (2) Å] than the S-CH3 bonds [1.794 (3) and 1.806 (3) Å], which we attribute to d-π inter-actions between the S atoms and the C=C bond. The 1,1-bis-(methyl-sulfan-yl)-3-oxo-propyl-ene fragment and the 4-nitro-phenyl group are both almost planar, with the largest deviations from their mean planes being 0.053 (1) and 0.017 (2) Å, respectively. The dihedral angle between the two planes is 35.07 (7)°. Mol-ecules in the crystal are linked into a three-dimensional network by C-H⋯S and C-H⋯O hydrogen bonds.

| S-EPMC3772470 | biostudies-literature

N'-[Bis(benzyl-sulfan-yl)methyl-idene]benzohydrazide.

Project description:In the title hydrazonodithio-ate, C(21)H(19)N(3)OS(2), the amide group is twisted out of the plane through the S(2)C=N atoms: the C-N-N-C torsion angle is 139.71?(13)°. The pyridine ring forms dihedral angles of 52.96?(8) and 86.46?(8)° with the phenyl rings, and the latter are approximately orthogonal [dihedral angle = 76.42?(9)°]. Supra-molecular chains sustained by N-H?O hydrogen bonds and propagated by glide symmetry along the c axis are found in the crystal structure. The chains are consolidated into a three-dimensional architecture by C-H?O and C-H?N inter-actions.

| S-EPMC3379243 | biostudies-literature

1-Methyl-3,3-bis-[(4-methyl-phen-yl)sulfan-yl]piperidin-2-one.

Project description:The piperidone ring in the title compound, C(20)H(23)NOS(2), has a half-chair distorted to a twisted-boat conformation [Q(T) = 0.5200?(17)?Å]. One of the S-bound benzene rings is almost perpendicular to the least-squares plane through the piperidone ring, whereas the other is not [dihedral angles = 75.28?(5) and 46.41?(5)?Å, respectively]. In the crystal, the presence of C-H?O and C-H?? inter-actions leads to the formation of supra-molecular layers in the ab plane.

| S-EPMC3201309 | biostudies-literature

3,3-Bis[(4-chloro-phen-yl)sulfan-yl]-1-methyl-piperidin-2-one.

Project description:The piperidone ring in the title compound, C(18)H(17)Cl(2)NOS(2), has a distorted half-chair conformation. The S-bound benzene rings are approximately perpendicular to and splayed out of the mean plane through the piperidone ring [dihedral angles = 71.86 (13) and 46.94 (11)°]. In the crystal, C-H⋯O inter-actions link the mol-ecules into [010] supra-molecular chains with a helical topology. C-H⋯Cl and C-H⋯π inter-actions are also present.

| S-EPMC3007065 | biostudies-literature

3,3-Bis(4-bromo-phenyl-sulfan-yl)-1-methyl-piperidin-2-one.

Project description:In the title compound, C18H17Br2NOS2, the conformation of the piperidin-2-one ring is based on a half-chair with the methyl-ene C atom diagonally opposite the N atom being 0.649?(3)?Å above the plane of the remaining five atoms (r.m.s. deviation = 0.1205?Å). The S atoms occupy axial and bis-ectional positions, and the dihedral angle between the benzene rings of 59.95?(11)° indicates a splayed disposition. Helical supra-molecular chains along the b axis sustained by C-H?O inter-actions is the major feature of the crystal packing. The chains are connected into a three-dimensional architecture by C-H?Br and C-H?? inter-actions.

| S-EPMC3629608 | biostudies-literature

1-(2-Methyl-imidazo[1,2-a]pyridin-3-yl)-3,3-bis-(methyl-sulfan-yl)prop-2-enone monohydrate.

Project description:The title compound, C(13)H(14)N(2)OS(2)·H(2)O, appears in the form of bimolecular aggregate in which mol-ecular components are linked by O-H?N hydrogen bonding. The nine-membered imidazo[1,2-a]pyridine system is almost planar, with a mean deviation of 0.026?(1)?Å. An intra-molecular C-H?O hydrogen bond forms within the imidazo[1,2-a]pyridine system. The crystal packing is consolidated by O-H?O and C-H?O hydrogen bonds, forming a supra-molecular structure consisting of perpendicular infinite mol-ecular chains running along the a and c axes.

| S-EPMC2969197 | biostudies-other

3,3-Bis[(4-meth-oxy-phen-yl)sulfan-yl]-1-methyl-piperidin-2-one.

Project description:The piperidone ring in the title compound, C(20)H(23)NO(3)S(2), has a distorted half-chair conformation with the central methyl-ene atom of the propyl fragment lying 0.696 (1) Å out of the plane defined by the other five atoms (r.m.s. deviation = 0.071 Å). One of the S-bound phenyl rings is almost perpendicular to the mean plane through the piperidone ring, whereas the other is splayed [dihedral angles = 71.95 (6) and 38.42 (6)°]. In the crystal, C-H⋯O and C-H⋯π inter-actions lead to the formation of supra-molecular layers in the ab plane.

| S-EPMC3393893 | 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