Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Choi HD

PROVIDER: S-EPMC3051491 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Choi Hong Dae HD Seo Pil Ja PJ Son Byeng Wha BW Lee Uk U

Acta crystallographica. Section E, Structure reports online 20110112 Pt 2

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. ...[more]

PMID: 21523032

Similar Datasets

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

Project description:In the title compound, C(16)H(12)FIO(2)S, the 3-fluoro-phenyl ring makes a dihedral angle of 76.47?(6)° with the mean plane [r.m.s. deviation = 0.013?(2)?Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds,forming chains along the b-axis direction, and an I?O contact [3.204?(2)?Å]. The crystal structure also exhibits slipped ?-? inter-actions between the 3-fluoro-phenyl rings of neighbouring mol-ecules [centroid-centroid distance = 3.683?(3)?Å and slippage = 1.708?(3)?Å].

| S-EPMC3470246 | biostudies-literature

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

Project description:In the title compound, C(16)H(12)FlO(2)S, the 4-fluoro-phenyl ring makes a dihedral angle of 80.21?(6)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked through weak inter-molecular C-H?O hydrogen bonds. The crystal structure also exhibits an inter-molecular I?F contact [3.423?(2)?Å].

| S-EPMC3089076 | biostudies-literature

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

Project description:In the title compound, C(16)H(12)BrFO(3)S, the 4-fluoro-phenyl ring makes a dihedral angle of 72.35?(5)° with the mean plane [r.m.s. deviation = 0.008?(1)?Å] of the benzofuran fragment. In the crystal, mol-ecules are linked into [010] chains via two different inversion-generated pairs of C-H?O hydrogen bonds. The crystal structure also exhibits slipped ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.667?(2)?Å and slippage = 1.341?(2)?Å], and between the benzene and the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.759?(2)?Å and slippage = 0.757?(2)?Å].

| S-EPMC3515296 | 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

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

Project description:In the title compound, C(15)H(10)BrFO(2)S, the 3-fluoro-phenyl ring makes a dihedral angle of 85.0 (1)° with the mean plane [r.m.s. deviation = 0.008 (2) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds and a Br⋯O contact [3.200 (3) Å]. The crystal structure also exhibits slipped π-π inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.619 (4) Å and slippage of 1.389 (4) Å]. In the 3-fluoro-phenyl ring, the F atom is disordered over two positions with site-occupancy factors of 0.583 (5) and 0.417 (5).

| S-EPMC3414946 | biostudies-literature

5-Bromo-3-(4-fluoro-phenyl-sulfin-yl)-2,4,6-trimethyl-1-benzofuran.

Project description:In the title mol-ecule, C(17)H(14)BrFO(2)S, the 4-fluoro-phenyl ring makes a dihedral angle of 75.92 (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 and aromatic π-π inter-actions between the benzene and the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.556 (1) Å].

| S-EPMC3051696 | 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⋯π inter-actions. The crystal structure also exhibits inter-molecular C-Br⋯π [3.737 (3) Å] inter-actions, and weak π-π 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

5-Bromo-2,7-dimethyl-3-(4-methyl-phenyl-sulfin-yl)-1-benzo-furan.

Project description:In the title compound, C17H15BrO2S, the 4-methyl-benzene ring makes a dihedral angle of 89.01?(7)° with the mean plane [r.m.s. deviation = 0.013?(2)?Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked into supra-molecular layers that stack along [001] by weak C-H?O, C-H?? and C-S?? [3.364?(2)?Å] inter-actions.

| S-EPMC3648252 | 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