Crystal structure of 2-(3-bromo-phen-yl)-1,3-di-thiane.

Acta Crystallogr E Crystallogr Commun

Department of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia.

Published: March 2015

In the title compound, C10H11BrS2, the 1,3-di-thiane ring has a chair conformation with the 1,4-disposed C atoms being above and below the remaining four atoms. The bromo-benzene ring occupies an equatorial position and forms a dihedral angle of 86.38 (12)° with the least-squares plane through the 1,3-di-thiane ring. Thus, to a first approximation the mol-ecule has mirror symmetry with the mirror containing the bromo-benzene ring and the 1,4-disposed C atoms of the 1,3-di-thiane ring. In the crystal, mol-ecules associate via weak methyl-ene-bromo-benzene C-H⋯π and π-π [Cg⋯Cg = 3.7770 (14) Å for centrosymmetrically related bromo-benzene rings] inter-actions, forming supra-molecular layers parallel to [10-1]; these stack with no specific inter-molecular inter-actions between them.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4350742PMC
http://dx.doi.org/10.1107/S2056989015002832DOI Listing

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