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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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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
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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(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.
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spelling pubmed-43506902015-04-03 Crystal structure of 5-(1,3-di­thian-2-yl)-2H-1,3-benzodioxole 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(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. International Union of Crystallography 2015-02-13 /pmc/articles/PMC4350690/ /pubmed/25844230 http://dx.doi.org/10.1107/S2056989015002455 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 5-(1,3-di­thian-2-yl)-2H-1,3-benzodioxole
title Crystal structure of 5-(1,3-di­thian-2-yl)-2H-1,3-benzodioxole
title_full Crystal structure of 5-(1,3-di­thian-2-yl)-2H-1,3-benzodioxole
title_fullStr Crystal structure of 5-(1,3-di­thian-2-yl)-2H-1,3-benzodioxole
title_full_unstemmed Crystal structure of 5-(1,3-di­thian-2-yl)-2H-1,3-benzodioxole
title_short Crystal structure of 5-(1,3-di­thian-2-yl)-2H-1,3-benzodioxole
title_sort crystal structure of 5-(1,3-di­thian-2-yl)-2h-1,3-benzodioxole
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4350690/
https://www.ncbi.nlm.nih.gov/pubmed/25844230
http://dx.doi.org/10.1107/S2056989015002455
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