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Crystal structure of 2-ethyl-3-(4-fluoro-phenyl-sulfon-yl)-5,7-dimethyl-1-benzo-furan.

ABSTRACT: In the title compound, C18H17FO3S, the dihedral angle between the plane of the benzo-furan ring [r.m.s. deviation = 0.006?(1)?Å] and that of the 4-fluoro-phenyl ring [r.m.s. deviation = 0.004?(1)?Å] is 82.45?(4)°. In the crystal, mol-ecules are linked via three different pairs of C-H?O hydrogen bonds, forming chains along [001] and enclosing two R (2) 2(10) and one R (2) 2(12) ring motifs. The chains are further linked by ?-? inter-actions [inter-centroid distance = 3.566?(1)?Å] between the furan rings of inversion-related mol-ecules, forming a two-dimensional network lying parallel to (100).

SUBMITTER: Choi HD

PROVIDER: S-EPMC4257170 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature

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Crystal structure of 2-ethyl-3-(4-fluoro-phenyl-sulfon-yl)-5,7-dimethyl-1-benzo-furan.

Choi Hong Dae HD Lee Uk U

Acta crystallographica. Section E, Structure reports online 20140924 Pt 10

In the title compound, C18H17FO3S, the dihedral angle between the plane of the benzo-furan ring [r.m.s. deviation = 0.006 (1) Å] and that of the 4-fluoro-phenyl ring [r.m.s. deviation = 0.004 (1) Å] is 82.45 (4)°. In the crystal, mol-ecules are linked via three different pairs of C-H⋯O hydrogen bonds, forming chains along [001] and enclosing two R (2) 2(10) and one R (2) 2(12) ring motifs. The chains are further linked by π-π inter-actions [inter-centroid distance = 3.566 (1) Å] between the fura ...[more]

PMID: 25484665

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Crystal structure of 2-ethyl-3-(4-fluoro-phenyl-sulfin-yl)-5,7-dimethyl-1-benzo-furan.

Project description:In the title compound, C18H17FO2S, the dihedral angle between the planes of the benzo-furan ring system (r.m.s. deviation = 0.004 Å) and the 4-fluoro-phenyl ring is 86.38 (6)°. The terminal C atom of the ethyl substituent is displaced by 1.444 (3) Å from the benzo-furan ring system to the same side of the mol-ecule as the 4-fluoro-phenyl ring. In the crystal, mol-ecules are linked via pairs of C-H⋯π inter-actions into inversion-related dimers. These dimers are further linked by π-π inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.715 (3) Å] and between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.598 (3) Å]. The mol-ecules are stacked along the a-axis direction. In the sulfinyl group, the S and O atoms are disordered over two sets of sites, with site-occupancy factors of 0.797 (3) and 0.213 (3).

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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.

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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.

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