Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(3-Chloro-phenyl-sulfin-yl)-2,5,7-trimethyl-1-benzofuran.

ABSTRACT: In the title compound, C(17)H(15)ClO(2)S, the 3-chloro-phenyl ring makes a dihedral angle of 84.48 (4)° with the mean plane [r.m.s. deviation = 0.004 (1) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯O, C-H⋯π and C-S⋯π [3.414 (2) Å] inter-actions. The crystal structure also exhibits weak π-π inter-actions between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.826 (2), inter-planar distance = 3.447 (2) and slippage = 1.660 (2) Å].

SUBMITTER: Choi HD

PROVIDER: S-EPMC3343924 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

3-(4-Bromo-phenyl-sulfin-yl)-2,5,7-trimethyl-1-benzofuran.

Project description:In the title compound, C(17)H(15)BrO(2)S, the 4-bromo-phenyl ring makes a dihedral angle of 87.78?(5)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, and by weak inter-molecular C-S?? [3.399?(2)?Å] and C-Br?? [3.797?(2) and 3.757?(2)?Å] inter-actions.

| S-EPMC3275230 | biostudies-literature

3-(3-Fluoro-phenyl-sulfin-yl)-2,5,7-trimethyl-1-benzofuran.

Project description:In the title compound, C(17)H(15)FO(2)S, the 3-fluoro-phenyl ring makes a dihedral angle of 86.89?(4)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O hydrogen bonds. The crystal structure also exhibits a slipped ?-? inter-action between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.719?(2)?Å, inter-planar distance = 3.475?(2)?Å and slippage = 1.325?Å].

| S-EPMC3120630 | biostudies-literature

3-(4-Fluoro-phenyl-sulfin-yl)-2,5,7-trimethyl-1-benzofuran.

Project description:In the title mol-ecule, C(17)H(15)FO(2)S, the O atom and the 4-fluoro-phenyl group of the 4-fluoro-phenyl-sulfinyl substituent lie on opposite sides of the benzofuran fragment. The mean planes of the benzofuran and 4-fluoro-phenyl fragments form a dihedral angle of 86.07 (4)°. In the crystal structure, weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers, which are further linked via inter-molecular C-H⋯π inter-actions.

| S-EPMC2979946 | biostudies-literature

3-(4-Chloro-phenyl-sulfin-yl)-2,5,7-tri-methyl-1-benzofuran.

Project description:In the title compound, C(17)H(15)ClO(2)S, the O atom and the 4-chloro-phenyl group of the 4-chloro-phenyl-sulfinyl substituent are located on opposite sides of the plane through the benzofuran fragment; the 4-chloro-phenyl ring is approximately perpendicular to this plane [dihedral angle = 87.12 (3)°]. In the crystal structure, mol-ecules are linked through a weak inter-molecular C-H⋯O hydrogen bond, and by weak C-S⋯π [3.394 (2) Å] and C-Cl⋯π [3.800 (2) Å] inter-actions.

| S-EPMC3008089 | biostudies-literature

3-(3-Chloro-phenyl-sulfon-yl)-2,5,7-trimethyl-1-benzofuran.

Project description:In the title compound, C(17)H(15)ClO(3)S, the 3-chloro-phenyl ring makes a dihedral angle of 77.76 (6)° with the mean plane [r.m.s. deviation = 0.007 (1) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak inter-molecular C-H⋯O and C-H⋯π inter-actions.

| S-EPMC3343926 | biostudies-literature

3-(4-Chloro-phenyl-sulfin-yl)-2,4,6-trimethyl-1-benzofuran.

Project description:In the title mol-ecule, C(17)H(15)ClO(2)S, the 4-chloro-phenyl ring is oriented approximately perpendicular to the mean plane of the benzofuran ring [dihedral angle = 88.98?(4)°]. In the crystal, mol-ecules are linked through weak inter-molecular C-H?O and C-H?? inter-actions, forming right-hand pseudo-helices along the a axis.

| S-EPMC3009119 | biostudies-literature

3-(3-Chloro-phenyl-sulfin-yl)-2,4,6-trimethyl-1-benzofuran.

Project description:In the title compound, C(17)H(15)ClO(2)S, the 3-chloro-phenyl ring makes a dihedral angle of 71.46?(4)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds and a slipped ?-? inter-action between the 3-chloro-phenyl rings of adjacent mol-ecules [centroid-centroid distance = 3.630?(2)?Å, inter-planar distance = 3.375?(2)?Å and slippage = 1.337?(2)?Å].

| S-EPMC3275052 | biostudies-literature

3-(2-Bromo-phenyl-sulfin-yl)-2,5,7-trimethyl-1-benzo-furan.

Project description:In the title compound, C17H15BrO2S, both the benzo-furan and 2-bromo-phenyl rings are virtually planar, with r.m.s. deviations of 0.009?(2) and 0.006?(2)?Å, respectively. The dihedral angle between these mean planes is 89.31?(7)°. In the crystal, mol-ecules are linked via pairs of C-H?? inter-actions into inversion dimers. These dimers are further linked by C-H?? inter-actions into supra-molecular chains running along the b axis. In addition, C-S?? inter-actions, with an S-to-ring-centroid distance of 3.50?(2)?Å, are observed between inversion-related dimers.

| S-EPMC3793790 | biostudies-literature

2,5,7-Trimethyl-3-(4-methyl-phenyl-sulfon-yl)-1-benzofuran.

Project description:In the title compound, C(18)H(18)O(3)S, the 4-methyl-phenyl ring makes a dihedral angle of 86.35?(3)° with the mean plane [mean deviation = 0.006?(1)?Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? inter-actions. The crystal structure also exhibits weak ?-? inter-actions between the furan and benzene rings of neighbouring benzofuran systems [centroid-centroid distance = 3.685?(2), inter-planar distance = 3.572?(2) and slippage = 0.906?(2)?Å].

| S-EPMC3379338 | biostudies-literature

3-(3-Fluoro-phenyl-sulfon-yl)-2,5,7-trimethyl-1-benzofuran.

Project description:In the title compound, C(17)H(15)FO(3)S, the 3-fluoro-phenyl ring makes a dihedral angle of 73.39?(4)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O hydrogen bonds. The crystal structure also exhibits a slipped ?-? inter-action between the furan and benzene rings of neighboring mol-ecules [centroid-centroid distance = 3.743?(2)?Å, inter-planar distance = 3.543?(2)?Å and slippage = 1.207?(2)?Å].

| S-EPMC3239004 | 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