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5-Cyclo-hexyl-2-(4-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzofuran.

ABSTRACT: In the title compound, C(21)H(21)FO(2)S, the cyclo-hexyl ring adopts a classic chair conformation. The 4-fluoro-phenyl ring makes a dihedral angle of 31.05?(6)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked through weak inter-molecular C-H?O and C-H?? inter-actions.

SUBMITTER: Choi HD

PROVIDER: S-EPMC3051523 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

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5-Cyclo-hexyl-2-(4-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzofuran.

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

Acta crystallographica. Section E, Structure reports online 20110122 Pt 2

In the title compound, C(21)H(21)FO(2)S, the cyclo-hexyl ring adopts a classic chair conformation. The 4-fluoro-phenyl ring makes a dihedral angle of 31.05 (6)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked through weak inter-molecular C-H⋯O and C-H⋯π inter-actions. ...[more]

PMID: 21523129

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5-Cyclo-hexyl-2-(3-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(21)H(21)FO(2)S, the cyclo-hexyl ring adopts a chair conformation. The 3-fluoro-phenyl ring makes a dihedral angle of 38.38 (6)° with the mean plane [r.m.s. deviation = 0.010 (1) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds.

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5-Cyclo-pentyl-2-(3-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzofuran.

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5-Cyclo-hexyl-2-(2-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzo-furan.

Project description:In the title compound, C21H21FO2S, the cyclo-hexyl ring adopts a chair conformation. The 2-fluoro-benzene ring makes a dihedral angle of 38.68 (6)° with the mean plane [r.m.s. deviation = 0.018 (2) Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked by pairs of C-H⋯O hydrogen bonds into dimers, which are further packed into stacks along the c axis by C-H⋯O hydrogen bonds. In addition, the stacked mol-ecules exhibit S⋯O contacts [3.1733 (13) Å] involving the sulfinyl groups. The F atom is disordered over two positions, with site-occupancy factors of 0.961 (3) and 0.039 (3).

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Project description:In the title compound, C(22)H(24)O(2)S, the cyclo-hexyl ring adopts a chair conformation. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? inter-actions. In the methyl-sulfinyl group, the methyl group and S atom are disordered over two sets of sites, with site-occupancy factors of 0.58?(3) and 0.42?(3). In the ring of the 4-methyl-phenyl group, the four C atoms are disordered over two sets of sites, with site-occupancy factors of 0.858?(5) and 0.142?(5).

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5-Fluoro-2-(4-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzofuran.

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5-Fluoro-2-(4-methyl-phen-yl)-3-methyl-sulfinyl-1-benzofuran.

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Project description:In the title compound, C(16)H(13)FO(2)S, the 4-fluoro-phenyl ring makes a dihedral angle of 38.75 (8)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak inter-molecular C-H⋯O hydrogen bonds.

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5-Cyclo-pentyl-2-(4-methyl-phen-yl)-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(21)H(22)O(2)S, the cyclo-pentyl ring adopts an envelope conformation with the flap atom connected to the benzofuran residue. The benzofuran unit is essentially planar, with a mean deviation from the least-squares plane defined by the nine constituent ring atoms of 0.008?(2)?Å. In the crystal, mol-ecules are linked via pairs of C-H?? inter-actions, forming inversion dimers. In the ring of the 4-methyl-phenyl group, four C atoms and their attached H atoms are disordered over two sets of sites, with site-ccupancy factors of 0.899?(5) and 0.10.

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2-(4-Fluoro-phen-yl)-3-methyl-sulfinyl-5-phenyl-1-benzofuran.

Project description:In the title mol-ecule, C(21)H(15)FO(2)S, the O atom and the methyl group of the methyl-sulfinyl substituent are situated on the opposite sides of the plane through the benzofuran fragment. The benzofuran ring plane makes dihedral angles of 28.63?(6) and 31.55?(5)° with the 4-fluoro-phenyl and phenyl rings, respectively. Weak C-H?F and C-H?O hydrogen bonds and inter-molecular C-H?? inter-actions are present in the crystal structure. The title crystal was refined as an inversion twin with a 0.39?(7):0.61?(7) domain ratio.

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5-Fluoro-2-(4-iodo-phen-yl)-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(15)H(10)FIO(2)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane through the benzofuran fragment. The 4-iodo-phenyl ring is rotated out of the benzofuran plane by a dihedral angle of 39.4?(1)°. The crystal structure is stabilized by an inter-molecular C-H?O hydrogen bond and an I?O halogen bond [3.055?(2)?Å]. The crystal structure also exhibits an inter-molecular C-H?? inter-action between the methyl H atom and the 4-iodo-phenyl ring of an adjacent benzofuran mol-ecule, and aromatic ?-? inter-actions between the benzene rings of neighbouring benzofuran systems [centroid-centroid distance = 3.558?(3)?Å].

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