Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 3-(4-bromo-phenyl-sulfon-yl)-2,5,6-trimethyl-1-benzo-furan.

ABSTRACT: In the title compound, C17H15BrO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.015?(2)?Å] and the 4-bromo-phenyl ring is 89.29?(6)°. In the crystal, mol-ecules are linked into a chain along the b-axis direction by C-H?? hydrogen bonds and C-Br?? [3.626?(1)?Å] inter-actions.

SUBMITTER: Choi HD

PROVIDER: S-EPMC4257238 | biostudies-literature | 2014 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 3-(4-bromo-phenyl-sulfon-yl)-2,5,6-trimethyl-1-benzo-furan.

Choi Hong Dae HD Lee Uk U

Acta crystallographica. Section E, Structure reports online 20141011 Pt 11

In the title compound, C17H15BrO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.015 (2) Å] and the 4-bromo-phenyl ring is 89.29 (6)°. In the crystal, mol-ecules are linked into a chain along the b-axis direction by C-H⋯π hydrogen bonds and C-Br⋯π [3.626 (1) Å] inter-actions. ...[more]

PMID: 25484735

Similar Datasets

Crystal structure of 3-(2-bromo-phenyl-sulfon-yl)-2,5,7-trimethyl-1-benzo-furan.

Project description:In the title compound, C17H15BrO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.016?(2)?Å] and the 2-bromo-phenyl ring is 82.93?(6)°. In the crystal, mol-ecules are linked via pairs of C-H?? hydrogen bonds and ?-? inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.881?(2)?Å] into inversion-related dimers along the b-axis direction. These dimers are further linked by short Br?O [3.185?(2)?Å] contacts.

| S-EPMC4257325 | biostudies-literature

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

Project description:In the title compound, C17H15FO3S, the dihedral angle between the mean planes of the benzo-furan and 2-fluoro-phenyl rings is 87.61?(4)?Å. In the crystal, mol-ecules are linked via pairs of C-H?? inter-actions into inversion-related dimers. These dimers are linked by C-H?O hydrogen bonds into supra-molecular chains running along the a-axis direction.

| S-EPMC4011256 | biostudies-literature

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

Project description:In the title compound, C17H15BrO2S, the dihedral angle between the mean plane [r.m.s. deviation = 0.003?(2)?Å] of the benzo-furan ring system and the mean plane [r.m.s. deviation = 0.006?(2)?Å] of the 4-bromo-phenyl ring is 83.09?(7)°. In the crystal, weak C-H?? inter-actions are observed.

| S-EPMC3793715 | 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

Crystal structure of 2,5-dimethyl-3-(3-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:In the title compound, C17H16O3S, the dihedral angle between the plane of the benzo-furan ring system [r.m.s. deviation = 0.010 (1) Å] and that of the 3-methyl-phenyl ring is 79.09 (5)°. Intra-molecular C-H⋯O hydrogen bonds are observed. In the crystal, mol-ecules are connected into a chain along the c-axis direction by two different pairs of inversion-generated inter-actions: C-H⋯π hydrogen bonds between the methyl groups and the benzene rings of the 3-methyl-phenyl fragments and π-π inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.673 (2) Å].

| S-EPMC4186096 | biostudies-literature

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

Project description:In the title compound, C17H15BrO3S, the dihedral angle between the mean planes of the benzo-furan and 3-methyl-phenyl rings is 77.37?(5)°. In the crystal, mol-ecules are linked via pairs of Br?O [Br?O = 3.335?(2)?Å] contacts into inversion dimers. These dimers are further linked by C-H?O hydrogen bonds and ?-? inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid separation = 3.884?(3)?Å] into supra-molecular chains running along the a-axis direction.

| S-EPMC4011232 | biostudies-literature

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

Project description:In the title compound, C17H15BrO3S, the dihedral angle between the mean planes of the benzo-furan and 4-methyl-phenyl rings is 76.43?(5)°. In the crystal, mol-ecules are linked via pairs of C-H?O hydrogen bonds into inversion dimers that are further linked by Br?Br [3.6517?(4)?Å] contacts about inversion centers into supra-molecular sheets that lie parallel to (111).

| S-EPMC4011263 | biostudies-literature

Crystal structure of 5-bromo-2,4,6-trimethyl-3-[(2-methyl-phen-yl)sulfin-yl]-1-benzo-furan.

Project description:In the title compound, C18H17BrO2S, the dihedral angle between the mean planes of the benzo-furan [r.m.s. deviation = 0.025?(2)?Å] and the 2-methyl-benzene rings is 87.87?(5)°. In the crystal, mol-ecules are linked into supra-molecular layers parallel to (0-11) by C-H?O hydrogen bonds and Br?Br [3.4521?(5)?Å] contacts. These are connected into a three-dimensional architecture via C-H?? inter-actions, which link inversion-related mol-ecules into dimers, and ?-? inter-actions between the benzene and furan rings [centroid-centroid distance = 3.573?(2)?Å].

| S-EPMC4571419 | biostudies-literature

5-Bromo-2,4,6-trimethyl-3-(4-methyl-phenyl-sulfin-yl)-1-benzo-furan.

Project description:In the title compound, C18H17BrO2S, the dihedral angle between the methyl-phenyl ring and the mean plane of the benzo-furan rung system is 87.0?(2)°. In the crystal, mol-ecules related by inversion are paired into dimers via C-H?O and C-H?? inter-actions. These dimers are further linked by C-H?O hydrogen bonds and ?-? inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.555?(5)?Å], resulting in a three-dimensional supra-molecular network.

| S-EPMC3998541 | biostudies-literature

5-Bromo-2,4,6-trimethyl-3-(3-methyl-phenyl-sulfin-yl)-1-benzo-furan.

Project description:In the title compound, C18H17BrO2S, the dihedral angle between the mean plane of the benzo-furan ring system and the benzene ring is 68.58?(4)°. In the crystal, mol-ecules are linked via pairs of C-H?O hydrogen bonds into inversion dimers. These dimers are linked by C-H?O hydrogen bonds and ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.783?(1)?Å], forming a three-dimensional network. In addition, the stacked mol-ecules exhibit inversion-related S?O contacts [3.153?(1)?Å] involving the sulfinyl groups.

| S-EPMC3998578 | 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