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

ABSTRACT: 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.

SUBMITTER: Choi HD

PROVIDER: S-EPMC3998541 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature

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

Choi Hong Dae HD Seo Pil Ja PJ Lee Uk U

Acta crystallographica. Section E, Structure reports online 20140305 Pt 4

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⋯π inter-actions. These dimers are further linked by C-H⋯O hydrogen bonds and π-π 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. ...[more]

PMID: 24826107

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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 π-π 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.

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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⋯π inter-actions, which link inversion-related mol-ecules into dimers, and π-π inter-actions between the benzene and furan rings [centroid-centroid distance = 3.573 (2) Å].

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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⋯π inter-actions into inversion dimers. These dimers are further linked by C-H⋯π inter-actions into supra-molecular chains running along the b axis. In addition, C-S⋯π inter-actions, with an S-to-ring-centroid distance of 3.50 (2) Å, are observed between inversion-related dimers.

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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⋯π inter-actions are observed.

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3-(2-Fluoro-phenyl-sulfin-yl)-2,4,6-tri-methyl-1-benzo-furan.

Project description:In the title compound, C17H15FO2S, the 2-fluoro-phenyl ring makes a dihedral angle of 87.53 (5)° with the mean plane [r.m.s. deviation = 0.013 (1) Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked by weak C-H⋯F, C-H⋯O and C-H⋯π inter-actions, forming a three-dimensional network.

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Project description:In the title compound, C16H13BrO2S, the dihedral angle between the mean plane [r.m.s. deviation = 0.012 (1) Å] of the benzo-furan ring system and the 3-methyl-phenyl ring is 84.83 (4)°. In the crystal, mol-ecules are linked via pairs of Br⋯O [3.240 (1) Å] contacts, forming inversion dimers. These dimers are linked by C-H⋯π inter-actions, forming a three-dimensional network.

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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.

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Project description:In the title compound, C17H14ClFO2S, the dihedral angle between the mean planes of the benzo-furan ring system [maximum deviation = 0.037?(2)?Å] and the 4-fluoro-benzene ring is 71.92?(5)°. An intra-molecular C-H?O hydrogen bond occurs. In the crystal, mol-ecules are linked by ?-? stacking between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.7103?(10)?Å]. These mol-ecules are further linked by C-S?? [S?centroid = 3.570?(1)?Å] and C-H?O inter-actions, resulting in a three-dimensional supra-molecular network.

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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.

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Crystal structure of 5-chloro-2,4,6-trimethyl-3-(4-methyl-phenyl-sulfin-yl)-1-benzo-furan.

Project description:In the title compound, C18H17ClO2S, the dihedral angle between the planes of the benzo-furan ring [r.m.s. deviation = 0.013?(1)?Å] and the 4-methyl-phenyl ring is 87.37?(5)°. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds and ?-? inter-actions between the furan and benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.525?(2)?Å]. In addition, an S?S [3.6584?(9)?Å] contact is observed.

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