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5-Bromo-3-(4-fluoro-phenyl-sulfin-yl)-2-methyl-1-benzofuran.

ABSTRACT: 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.

SUBMITTER: Choi HD

PROVIDER: S-EPMC2979595 | biostudies-literature | 2010

REPOSITORIES: biostudies-literature

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5-Bromo-3-(4-fluoro-phenyl-sulfin-yl)-2-methyl-1-benzofuran.

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

Acta crystallographica. Section E, Structure reports online 20100508 Pt 6

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⋯π [3.499 (2) Å] and C-F⋯π [3.535 (2) Å] inter-actions. ...[more]

PMID: 21579394

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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?? inter-actions. The crystal structure also exhibits inter-molecular C-Br?? [3.737?(3)?Å] inter-actions, and weak ?-? 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].

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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).

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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 ?-? inter-actions between the benzene and the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.556?(1)?Å].

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Project description:In the title compound, C(18)H(17)FO(2)S, the 4-fluoro-phenyl ring is almost perpendicular to the benzofuran fragment [88.07?(5)°]. The crystal structure exhibits weak inter-molecular C-H?O hydrogen bonds and C-H?? inter-actions. The mol-ecules form pseudo-helices along the a axis.

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Project description:In the title compound, C(18)H(17)FO(2)S, the 2-fluoro-phenyl ring makes a dihedral angle of 85.45?(4)° with the mean plane [r.m.s. deviation = 0.017?(1)?Å] 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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5-Bromo-3-(4-chloro-phenyl-sulfin-yl)-2-methyl-1-benzofuran.

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3-(4-Fluoro-phenyl-sulfin-yl)-5-iodo-2-methyl-1-benzofuran.

Project description:In the title compound, C(15)H(10)FIO(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 83.37 (7)°. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds and an I⋯O inter-action [I⋯O = 3.255 (2) Å]. The crystal structure also exhibits inter-molecular C-F⋯π inter-actions [3.068 (2) Å], and aromatic π-π inter-actions between the furan and benzene rings of neighbouring benzofuran fragments [centroid-centroid distance = 3.636 (2) Å].

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Project description:In the title compound, C(21)H(21)BrO(2)S, the cyclohexyl ring adopts a chair conformation. The 4-bromo-phenyl ring makes a dihedral angle of 81.62?(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. The crystal structure also exhibits a slipped ?-? inter-action between the furan rings of neighbouring mol-ecules [centroid-centroid distances = 3.540?(3)?Å, inter-planar distance = 3.481?(3)?Å and slippage = 0.644?(3)?Å].

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