Browse
Submit Data
Databases
API
Help

Dataset Information

10 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: In the title compound, C(16)H(13)BrO(2)S, the 4-bromo-phenyl ring makes a dihedral angle of 87.87?(6)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by a weak ?-? inter-action between the 4-bromo-phenyl rings [centroid-to-centroid distance = 3.907?(3)?Å, inter-planar distance = 3.528?(3)?Å and slippage = 1.679?(3)?Å].

SUBMITTER: Choi HD

PROVIDER: S-EPMC3297310 | biostudies-other | 2012 Mar

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

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

Choi Hong Dae HD Seo Pil Ja PJ Lee Uk U

Acta crystallographica. Section E, Structure reports online 20120204 Pt 3

In the title compound, C(16)H(13)BrO(2)S, the 4-bromo-phenyl ring makes a dihedral angle of 87.87 (6)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by a weak π-π inter-action between the 4-bromo-phenyl rings [centroid-to-centroid distance = 3.907 (3) Å, inter-planar distance = 3.528 (3) Å and slippage = 1.679 (3) Å]. ...[more]

PMID: 22412500

Similar Datasets

3-(4-Chloro-phenyl-sulfin-yl)-2,5-dimethyl-1-benzofuran.

Project description:In the crystal structure of the title compound, C(16)H(13)ClO(2)S, the 4-chloro-phenyl ring is oriented approximately perpendicular to the benzofuran ring plane [dihedral angle = 82.45?(5)°]. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O and C-H?? inter-actions.

| S-EPMC2983273 | biostudies-literature

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

Project description:In the title compound, C(16)H(13)FO(2)S, the O atom and the 4-fluoro-phenyl group of the 4-fluoro-phenyl-sulfinyl substituent are located on opposite sides of the plane through the benzofuran fragment; the 4-fluoro-phenyl ring is nearly perpendicular to this plane, making a dihedral angle of 87.41?(3). The crystal structure exhibits a weak inter-molecular C-H?O hydrogen bond.

| S-EPMC2983593 | biostudies-literature

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

Project description:In the title compound, C(16)H(12)BrFO(2)S, the 4-fluoro-phenyl ring makes a dihedral angle of 83.29?(5)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3051491 | biostudies-literature

2,5-Dimethyl-3-(4-methyl-phenyl-sulfin-yl)-1-benzofuran.

Project description:In the title compound, C(17)H(16)O(2)S, the 4-methyl-phenyl ring makes a dihedral angle of 88.28?(5)° with the mean plane [mean deviation = 0.009?(1)?Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? inter-actions.

| S-EPMC3344536 | biostudies-other

3-(4-Bromo-phenyl-sulfin-yl)-2,4,6-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 87.12?(6)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? inter-actions.

| S-EPMC3275211 | biostudies-literature

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

5-Bromo-3-(4-fluoro-phenyl-sulfin-yl)-2-phenyl-1-benzofuran.

Project description:In the title compound, C(20)H(12)BrFO(2)S, the dihedral angles between the mean plane [r.m.s. deviation = 0.006?(2)?Å] of the benzofuran fragment and the pendant 4-fluoro-phenyl and phenyl rings are 84.98?(5) and 40.98?(6)°, respectively. In the crystal, mol-ecules are linked by C-H?O and C-H?? inter-actions.

| S-EPMC3515320 | biostudies-literature

5-Bromo-3-(4-fluoro-phenyl-sulfin-yl)-2-methyl-1-benzofuran.

Project description:In the title compound, C(15)H(10)BrFO(2)S, the O atom and the 4-fluoro-phenyl group of the 4-fluoro-phenyl-sulfinyl substituent are located on opposite sides of the plane through the benzofuran fragment; the 4-fluoro-phenyl ring is approximately perpendicular to this plane [dihedral angle = 89.38?(6)°]. In the crystal, mol-ecules are linked by a Br?Br contact [3.4816?(5)?Å], and weak inter-molecular C-S?? [3.499?(2)?Å] and C-F?? [3.535?(2)?Å] inter-actions.

| S-EPMC2979595 | biostudies-literature

5-Bromo-3-(4-chloro-phenyl-sulfin-yl)-2-methyl-1-benzofuran.

Project description:In the title compound, C(15)H(10)BrClO(2)S, the 4-chloro-phenyl ring is oriented approximately perpendicular to the mean plane of the benzofuran ring [dihedral angle = 89.55?(9)°]. In the crystal, mol-ecules are linked through weak inter-molecular C-H?O hydrogen bonds and and a Br?Br contact [3.783?(3)?Å].

| S-EPMC3009343 | biostudies-literature

3-(4-Bromo-phenyl-sulfin-yl)-5-fluoro-2-methyl-1-benzofuran.

Project description:There are two symmetry-independent mol-ecules, A and B, in the asymmetric unit of the title compound, C(15)H(10)BrFO(2)S. The dihedral angle formed by the 4-bromo-phenyl ring and the mean plane of the benzofuran fragment is 88.26?(6)° in mol-ecule A and 88.25?(6)° in mol-ecule B. In the crystal, mol-ecules are linked by weak inter-molecular C-H?F, C-H?O and C-H?? inter-actions. The crystal structure also exhibits inter-molecular C-Br?? [3.737?(3)?Å] inter-actions, and weak ?-? inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.557?(3)?Å, inter-planar distance = 3.421?(3)?Å and slippage = 0.974?(3)?Å].

| S-EPMC3295518 | 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