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Butyl 2-(5-iodo-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

ABSTRACT: In the title compound, C(15)H(17)IO(4)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment. The crystal structure is stabilized by weak inter-molecular C-H?? inter-actions between a methyl H atom of the methyl-sulfinyl group and the benzene ring of the benzofuran system, and by an I?O halogen bond of 3.173?(3)?Å and a nearly linear C-I?O angle of 171.7?(1)°. In addition, the crystal structure exhibits weak inter-molecular C-H?O hydrogen bonds. The O atom of the carbonyl group and the butyl chain are both disordered over two positions with site-occupancy factors from refinement of 0.55?(4) and 0.45?(4) (for the O atom), and 0.76?(2) and 0.24?(2) (for the butyl group).

SUBMITTER: Choi HD

PROVIDER: S-EPMC2968330 | biostudies-literature | 2009 Jan

REPOSITORIES: biostudies-literature

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Butyl 2-(5-iodo-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

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

Acta crystallographica. Section E, Structure reports online 20090108 Pt 2

In the title compound, C(15)H(17)IO(4)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment. The crystal structure is stabilized by weak inter-molecular C-H⋯π inter-actions between a methyl H atom of the methyl-sulfinyl group and the benzene ring of the benzofuran system, and by an I⋯O halogen bond of 3.173 (3) Å and a nearly linear C-I⋯O angle of 171.7 (1)°. In addition, the crystal structure exhibits weak inter-molec ...[more]

PMID: 21581881

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