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5-Bromo-2,4,6-trimethyl-3-methyl-sulfinyl-1-benzofuran.

ABSTRACT: In the title compound, C(12)H(13)BrO(2)S, there are two symmetry-independent mol-ecules, A and B, in the asymmetric unit. The crystal studied was an inversion twin with a 0.70?(2):0.30?(2) domain ratio. The methyl-sulfinyl group in mol-ecule B is disordered over two positions with site-occupancy factors fixed at 0.6 and 0.4. The crystal structure is stabilized by C-H?O hydrogen bonds and inter-molecular C-H?? inter-actions. In addition, the crystal structure exhibits C-Br?? inter-actions, with C-Br?Cg1 = 3.646?(8)?Å where Cg1 is the centroid of the furan ring.

SUBMITTER: Choi HD 

PROVIDER: S-EPMC2959644 | biostudies-literature | 2008 Oct

REPOSITORIES: biostudies-literature

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5-Bromo-2,4,6-trimethyl-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 20081015 Pt 11

In the title compound, C(12)H(13)BrO(2)S, there are two symmetry-independent mol-ecules, A and B, in the asymmetric unit. The crystal studied was an inversion twin with a 0.70 (2):0.30 (2) domain ratio. The methyl-sulfinyl group in mol-ecule B is disordered over two positions with site-occupancy factors fixed at 0.6 and 0.4. The crystal structure is stabilized by C-H⋯O hydrogen bonds and inter-molecular C-H⋯π inter-actions. In addition, the crystal structure exhibits C-Br⋯π inter-actions, with C  ...[more]

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