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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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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. |
format | Online Article Text |
id | pubmed-4350690 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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