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Crystal structure of 2-(3-bromo­phen­yl)-1,3-di­thiane

In the title compound, C(10)H(11)BrS(2), the 1,3-di­thiane ring has a chair conformation with the 1,4-disposed C atoms being above and below the remaining four atoms. The bromo­benzene ring occupies an equatorial position and forms a dihedral angle of 86.38 (12)° with the least-squares plane through...

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Autores principales: Zukerman-Schpector, Julio, Caracelli, Ignez, Stefani, Hélio A., Gozhina, Olga, Tiekink, Edward R. T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4350742/
https://www.ncbi.nlm.nih.gov/pubmed/25844236
http://dx.doi.org/10.1107/S2056989015002832
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author Zukerman-Schpector, Julio
Caracelli, Ignez
Stefani, Hélio A.
Gozhina, Olga
Tiekink, Edward R. T.
author_facet Zukerman-Schpector, Julio
Caracelli, Ignez
Stefani, Hélio A.
Gozhina, Olga
Tiekink, Edward R. T.
author_sort Zukerman-Schpector, Julio
collection PubMed
description In the title compound, C(10)H(11)BrS(2), the 1,3-di­thiane ring has a chair conformation with the 1,4-disposed C atoms being above and below the remaining four atoms. The bromo­benzene ring occupies an equatorial position and forms a dihedral angle of 86.38 (12)° with the least-squares plane through the 1,3-di­thiane ring. Thus, to a first approximation the mol­ecule has mirror symmetry with the mirror containing the bromo­benzene ring and the 1,4-disposed C atoms of the 1,3-di­thiane ring. In the crystal, mol­ecules associate via weak methyl­ene–bromo­benzene C—H⋯π and π–π [Cg⋯Cg = 3.7770 (14) Å for centrosymmetrically related bromo­benzene rings] inter­actions, forming supra­molecular layers parallel to [10-1]; these stack with no specific inter­molecular inter­actions between them.
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spelling pubmed-43507422015-04-03 Crystal structure of 2-(3-bromo­phen­yl)-1,3-di­thiane Zukerman-Schpector, Julio Caracelli, Ignez Stefani, Hélio A. Gozhina, Olga Tiekink, Edward R. T. Acta Crystallogr E Crystallogr Commun Data Reports In the title compound, C(10)H(11)BrS(2), the 1,3-di­thiane ring has a chair conformation with the 1,4-disposed C atoms being above and below the remaining four atoms. The bromo­benzene ring occupies an equatorial position and forms a dihedral angle of 86.38 (12)° with the least-squares plane through the 1,3-di­thiane ring. Thus, to a first approximation the mol­ecule has mirror symmetry with the mirror containing the bromo­benzene ring and the 1,4-disposed C atoms of the 1,3-di­thiane ring. In the crystal, mol­ecules associate via weak methyl­ene–bromo­benzene C—H⋯π and π–π [Cg⋯Cg = 3.7770 (14) Å for centrosymmetrically related bromo­benzene rings] inter­actions, forming supra­molecular layers parallel to [10-1]; these stack with no specific inter­molecular inter­actions between them. International Union of Crystallography 2015-02-13 /pmc/articles/PMC4350742/ /pubmed/25844236 http://dx.doi.org/10.1107/S2056989015002832 Text en © Zukerman-Schpector et al. 2015 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 Data Reports
Zukerman-Schpector, Julio
Caracelli, Ignez
Stefani, Hélio A.
Gozhina, Olga
Tiekink, Edward R. T.
Crystal structure of 2-(3-bromo­phen­yl)-1,3-di­thiane
title Crystal structure of 2-(3-bromo­phen­yl)-1,3-di­thiane
title_full Crystal structure of 2-(3-bromo­phen­yl)-1,3-di­thiane
title_fullStr Crystal structure of 2-(3-bromo­phen­yl)-1,3-di­thiane
title_full_unstemmed Crystal structure of 2-(3-bromo­phen­yl)-1,3-di­thiane
title_short Crystal structure of 2-(3-bromo­phen­yl)-1,3-di­thiane
title_sort crystal structure of 2-(3-bromo­phen­yl)-1,3-di­thiane
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4350742/
https://www.ncbi.nlm.nih.gov/pubmed/25844236
http://dx.doi.org/10.1107/S2056989015002832
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