5-Bromo-2,4,6-trimethyl-3-methyl­sulfinyl-1-benzofuran

In the title compound, C(12)H(13)BrO(2)S, there are two symmetry-independent mol­ecules, 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 methyl­sulfinyl group in mol­ecule B is disordered over two positions with site-occupancy fac...

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Detalles Bibliográficos
Autores principales: Choi, Hong Dae, Seo, Pil Ja, Son, Byeng Wha, Lee, Uk
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2008
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2959644/
https://www.ncbi.nlm.nih.gov/pubmed/21580980
http://dx.doi.org/10.1107/S1600536808032467
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author Choi, Hong Dae
Seo, Pil Ja
Son, Byeng Wha
Lee, Uk
author_facet Choi, Hong Dae
Seo, Pil Ja
Son, Byeng Wha
Lee, Uk
author_sort Choi, Hong Dae
collection PubMed
description In the title compound, C(12)H(13)BrO(2)S, there are two symmetry-independent mol­ecules, 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 methyl­sulfinyl group in mol­ecule 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 inter­molecular C—H⋯π inter­actions. In addition, the crystal structure exhibits C—Br⋯π inter­actions, with C—Br⋯Cg1 = 3.646 (8) Å where Cg1 is the centroid of the furan ring.
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spelling pubmed-29596442010-12-30 5-Bromo-2,4,6-trimethyl-3-methyl­sulfinyl-1-benzofuran Choi, Hong Dae Seo, Pil Ja Son, Byeng Wha Lee, Uk Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(12)H(13)BrO(2)S, there are two symmetry-independent mol­ecules, 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 methyl­sulfinyl group in mol­ecule 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 inter­molecular C—H⋯π inter­actions. In addition, the crystal structure exhibits C—Br⋯π inter­actions, with C—Br⋯Cg1 = 3.646 (8) Å where Cg1 is the centroid of the furan ring. International Union of Crystallography 2008-10-15 /pmc/articles/PMC2959644/ /pubmed/21580980 http://dx.doi.org/10.1107/S1600536808032467 Text en © Choi et al. 2008 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Choi, Hong Dae
Seo, Pil Ja
Son, Byeng Wha
Lee, Uk
5-Bromo-2,4,6-trimethyl-3-methyl­sulfinyl-1-benzofuran
title 5-Bromo-2,4,6-trimethyl-3-methyl­sulfinyl-1-benzofuran
title_full 5-Bromo-2,4,6-trimethyl-3-methyl­sulfinyl-1-benzofuran
title_fullStr 5-Bromo-2,4,6-trimethyl-3-methyl­sulfinyl-1-benzofuran
title_full_unstemmed 5-Bromo-2,4,6-trimethyl-3-methyl­sulfinyl-1-benzofuran
title_short 5-Bromo-2,4,6-trimethyl-3-methyl­sulfinyl-1-benzofuran
title_sort 5-bromo-2,4,6-trimethyl-3-methyl­sulfinyl-1-benzofuran
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2959644/
https://www.ncbi.nlm.nih.gov/pubmed/21580980
http://dx.doi.org/10.1107/S1600536808032467
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AT leeuk 5bromo246trimethyl3methylsulfinyl1benzofuran

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