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Crystal structure of 5-(1,3-di­thian-2-yl)-2H-1,3-benzodioxole

In the title compound, C(11)H(12)O(2)S(2), two independent but virtually superimposable mol­ecules, A and B, comprise the asymmetric unit. In each mol­ecule, the 1,3-di­thiane ring has a chair conformation with the 1,4-disposed C atoms being above and below the plane through the remaining four atoms...

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Detalles Bibliográficos
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/PMC4350690/
https://www.ncbi.nlm.nih.gov/pubmed/25844230
http://dx.doi.org/10.1107/S2056989015002455
Descripción
Sumario:In the title compound, C(11)H(12)O(2)S(2), two independent but virtually superimposable mol­ecules, A and B, comprise the asymmetric unit. In each mol­ecule, the 1,3-di­thiane ring has a chair conformation with the 1,4-disposed C atoms being above and below the plane through the remaining four atoms. The substituted benzene ring occupies an equatorial position in each case and forms dihedral angles of 85.62 (9) (mol­ecule A) and 85.69 (8)° (mol­ecule B) with the least-squares plane through the 1,3-di­thiane ring. The difference between the mol­ecules rests in the conformation of the five-membered 1,3-dioxole ring which is an envelope in mol­ecule A (the methyl­ene C atom is the flap) and almost planar in mol­ecule B (r.m.s. deviation = 0.046 Å). In the crystal, mol­ecules of A self-associate into supra­molecular zigzag chains (generated by glide symmetry along the c axis) via methyl­ene C—H⋯π inter­actions. Mol­ecules of B form similar chains. The chains pack with no specific directional inter­molecular inter­actions between them.