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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.

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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.

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