Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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-? 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.

SUBMITTER: Yu GN

PROVIDER: S-EPMC3772470 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Yu Guan-Neng GN Xia Jian-Hui JH Xu Zhao-Hui ZH Wang Li-Ben LB Yu Chu-Yi CY

Acta crystallographica. Section E, Structure reports online 20130608 Pt 7

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 ...[more]

PMID: 24046613

Similar Datasets

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?? inter-actions are also present.

| S-EPMC3007065 | biostudies-literature

(E)-1-[4-(Methyl-sulfan-yl)phen-yl]-3-phenyl-prop-2-en-1-one.

Project description:In the title mol-ecule, C(16)H(14)OS, the dihedral angle between the phenyl and benzene rings is 3.81?(15)°. The H atoms of the central enone group are trans. The propenone unit makes dihedral angles of 11.73?(18) and 11.62?(17)° with the benzene and phenyl rings, respectively. The crystal structure is stabilized by weak C-H?O and C-H?? inter-actions.

| S-EPMC2961704 | biostudies-literature

(E)-3-(4-Fluoro-phen-yl)-1-[4-(methyl-sulfan-yl)phen-yl]prop-2-en-1-one.

Project description:In the title mol-ecule, C(16)H(13)FOS, the dihedral angle between the two benzene rings is 8.68?(6)°. The H atoms of the central enone group are trans and one H atom is involved in a close intra-molecular C-H?O contact. The crystal structure is stabilized by weak C-H?? inter-actions.

| S-EPMC2959522 | biostudies-literature

(E)-1-(3,4-Dimeth-oxy-phen-yl)-3-[4-(methyl-sulfan-yl)phen-yl]prop-2-en-1-one.

Project description:In the title compound, C(18)H(18)O(3)S, the C=C double bond exists in an E configuration and the dihedral angle between the two benzene rings is 11.74?(8)°. In the crystal, mol-ecules are linked into a three-dimensional network by C-H?O hydrogen bonds. The crystal structure is also stabilized by weak C-H?? inter-actions.

| S-EPMC3200737 | biostudies-literature

(E)-3-(4-Methyl-phen-yl)-1-(4-nitro-phenyl)prop-2-en-1-one.

Project description:The asymmetric unit of the title compound, C(16)H(13)NO(3), contains two independent mol-ecules related approximately by a pseudo-twofold rotation axis. The dihedral angle between the nitro-benzene and methyl-phenyl rings is 42.18?(6)° in one mol-ecule and 12.97?(6)° in the other. In both mol-ecules, the nitro group is slightly twisted away from the attached benzene ring. In the crystal structure, the mol-ecules are stacked along the b axis and are linked via C-H?O and C-H?? inter-actions.

| S-EPMC2961424 | biostudies-literature

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

Project description: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.

| S-EPMC2977267 | biostudies-literature

(2E)-3-(6-Meth-oxy-naphthalen-2-yl)-1-[4-(methyl-sulfan-yl)phen-yl]prop-2-en-1-one.

Project description:The asymmetric unit of the title compound, C(21)H(18)O(2)S, consists of two crystallographically independent mol-ecules (A and B). The mol-ecules exist in a trans conformation with respect to the central C=C bond. The naphthalene ring system makes dihedral angles of 51.62?(12) (mol-ecule A) and 52.69?(12)° (mol-ecule B) with the benzene ring. In mol-ecule A, the prop-2-en-1-one group forms dihedral angles of 22.84?(15) and 29.02?(12)° with the adjacent naphthalene ring system and benzene ring, respectively, whereas the corresponding angles are 30.04?(12) and 23.33?(12)° in mol-ecule B. In the crystal, mol-ecules are linked by inter-molecular C-H?O hydrogen bonds into head-to-tail chains along the a axis. The crystal packing also features C-H?? inter-actions. The crystal studied was a pseudo-merohedral twin with twin law (100 0-10 00-1) and a refined component ratio of 0.6103?(16):0.3897?(16).

| S-EPMC3394057 | biostudies-literature

3,3'-[(4-Nitro-phen-yl)methyl-ene]bis-(4-hy-droxy-2H-chromen-2-one).

Project description:The molecular conformation of the title compound, C(25)H(15)NO(8), is stabilized by strong intramolecular O-H⋯O hydrogen bonds, resulting in the formation of S(1) (1)(7) ring motifs. In the crystal, π-π stacking inter-actions are observed between adjacent nitrobenzene and pyranone rings with a centroid-centroid distance of 3.513 (12) Å. The dihedral angles between the nitrobenzene ring and the coumarin ring systems are 65.61 (8) and 66.11 (8)° while the coumarin ring systems are inclined at 65.69 (8)°.

| S-EPMC3274964 | 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

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