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

ABSTRACT: 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?? and ?-? [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.

SUBMITTER: Zukerman-Schpector J

PROVIDER: S-EPMC4350742 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

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

Zukerman-Schpector Julio J Caracelli Ignez I Stefani Hélio A HA Gozhina Olga O Tiekink Edward R T ER

Acta crystallographica. Section E, Crystallographic communications 20150213 Pt 3

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 cry ...[more]

PMID: 25844236

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