Browse
Submit Data
Databases
API
Help

Dataset Information

27 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 5-chloro-2,7-dimethyl-3-[(4-methyl-phenyl)-sulfon-yl]-1-benzo-furan.

ABSTRACT: In the title compound, C17H15ClO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.008?Å] and the 4-methyl-phenyl ring is 77.29?(4)°. In the crystal, mol-ecules are linked by ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.847?(2)?Å] and between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.743?(2)?Å]. The mol-ecules are stacked along the a-axis direction. In addition, pairs of C-H?O hydrogen bonds are observed between inversion-related dimers: these generate R 2 (2)(12) loops.

SUBMITTER: Choi HD

PROVIDER: S-EPMC4186162 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 5-chloro-2,7-dimethyl-3-[(4-methyl-phenyl)-sulfon-yl]-1-benzo-furan.

Choi Hong Dae HD Lee Uk U

Acta crystallographica. Section E, Structure reports online 20140816 Pt 9

In the title compound, C17H15ClO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.008 Å] and the 4-methyl-phenyl ring is 77.29 (4)°. In the crystal, mol-ecules are linked by π-π inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.847 (2) Å] and between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.743 (2) Å]. The mol-ecules are stacked along the a-axis direction. I ...[more]

PMID: 25309201

Similar Datasets

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

Project description:In the title compound, C17H15ClO3S, the dihedral angle between the mean planes of the benzo-furan and 3-methyl-phenyl rings is 76.99?(4)°. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds into chains along the b-axis direction. These chains are linked by ?-? inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.976?(2)?Å].

| S-EPMC4011214 | biostudies-literature

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

Project description:In the title compound, C16H12ClFO3S, the dihedral angle between the plane of the benzo-furan ring system [r.m.s. deviation = 0.007 (1) Å] and that of the 4-fluoro-phenyl ring is 76.11 (5)°. 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 weak π-π inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.820 (2) Å].

| S-EPMC4186078 | 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 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

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

Project description:In the title compound, C17H16O3S, the dihedral angle between the 4-methyl-phenyl ring and the mean plane [r.m.s. deviation = 0.011?(1)?Å] of the benzo-furan ring system is 71.47?(5)°. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, and by slipped ?-? inter-actions between the benzo-furan ring systems of neighbouring mol-ecules [centroid-centroid distances = 3.638?(2) and 3.766?(2)?Å, inter-planar distances = 3.564?(2) and 3.454?(2)?Å, and slippages = 0.730?(2) and 1.501?(2)?Å], forming a three-dimensional network.

| S-EPMC3648333 | biostudies-literature

5-Chloro-2-methyl-3-(4-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:The title compound, C16H13ClO3S, crystallized with two independent mol-ecules in the asymmetric unit. The 4-methyl-phenyl rings make dihedral angles of 75.15 (4)° and 72.18 (4)° with the planes of the benzo-furan ring systems in the two mol-ecules. In the crystal, mol-ecules are linked by weak C-H⋯O and C-H⋯π inter-actions, forming a three-dimensional network.

| S-EPMC3772482 | biostudies-literature

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

Project description:In the title compound, C16H12BrClO2S, the 4-bromo-phenyl ring makes a dihedral angle of 88.84?(5)° with the mean plane [r.m.s. deviation = 0.009?(1)?Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked by weak C-H?O and C-S?? [3.386?(2)?Å] inter-actions, forming a chain perpendicular to the bc plane.

| S-EPMC3648275 | 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

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

Project description:The title compound, C17H16O3S, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The dihedral angle between the benzo-furan ring system [r.m.s. deviation of 0.013?(1) for A and 0.009?(1)?Å for B] and the 2-methyl-phenyl ring is 83.88?(5) for A and 86.94?(5)° for B. In the crystal, the B mol-ecules are linked into a chain along the b-axis direction by C-H?O hydrogen bonds. The A mol-ecules are connected on either side of this chain by further C-H?O hydrogen bonds. These chains are linked via C-H?? inter-actions, forming sheets parallel to (100). There are also very weak ?-? inter-actions present [centroid-centroid distance = 3.925?(11)?Å] involvingthe 2-methyl-phenyl rings of neighbouring A and B mol-ecules.

| S-EPMC4257330 | biostudies-other

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