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C—H⋯O contacts in the crystal structure of 1,3-di­thiane 1,1,3,3-tetra­oxide

The crystal structure of 1,3-di­thiane 1,1,3,3-tetra­oxide, C(4)H(8)O(4)S(2), has been determined to examine the inter­molecular C—H⋯O hydrogen bonds in a small mol­ecule with highly polarized hydrogen atoms. The crystals are monoclinic, space group Pn, with a = 4.9472 (5), b = 9.9021 (10), c = 7.10...

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Detalles Bibliográficos
Autores principales: Harlow, Richard L., Oliver, Allen G., Sammes, Michael P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7869558/
https://www.ncbi.nlm.nih.gov/pubmed/33614155
http://dx.doi.org/10.1107/S2056989021000876
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author Harlow, Richard L.
Oliver, Allen G.
Sammes, Michael P.
author_facet Harlow, Richard L.
Oliver, Allen G.
Sammes, Michael P.
author_sort Harlow, Richard L.
collection PubMed
description The crystal structure of 1,3-di­thiane 1,1,3,3-tetra­oxide, C(4)H(8)O(4)S(2), has been determined to examine the inter­molecular C—H⋯O hydrogen bonds in a small mol­ecule with highly polarized hydrogen atoms. The crystals are monoclinic, space group Pn, with a = 4.9472 (5), b = 9.9021 (10), c = 7.1002 (7) Å and β = 91.464 (3)° with Z = 2. The mol­ecules form two stacks parallel to the a axis with the molecules being one a translation distance from each other. This stacking involves axial hydrogen atoms on one mol­ecule and the axial oxygen atoms on the adjacent mol­ecule in the stack. None of these C—H⋯O contacts is particularly short (all are > 2.4 Å). The many C—H⋯O contacts between the two stacks involve at least one equatorial hydrogen or oxygen atom. Again, no unusually short contacts are found. The whole crystal structure basically consists of a complex network of C—H⋯O contacts with no single, linear C—H⋯O contacts, only contacts that involve two (bifurcated), and mostly three or four neighbors.
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spelling pubmed-78695582021-02-19 C—H⋯O contacts in the crystal structure of 1,3-di­thiane 1,1,3,3-tetra­oxide Harlow, Richard L. Oliver, Allen G. Sammes, Michael P. Acta Crystallogr E Crystallogr Commun Research Communications The crystal structure of 1,3-di­thiane 1,1,3,3-tetra­oxide, C(4)H(8)O(4)S(2), has been determined to examine the inter­molecular C—H⋯O hydrogen bonds in a small mol­ecule with highly polarized hydrogen atoms. The crystals are monoclinic, space group Pn, with a = 4.9472 (5), b = 9.9021 (10), c = 7.1002 (7) Å and β = 91.464 (3)° with Z = 2. The mol­ecules form two stacks parallel to the a axis with the molecules being one a translation distance from each other. This stacking involves axial hydrogen atoms on one mol­ecule and the axial oxygen atoms on the adjacent mol­ecule in the stack. None of these C—H⋯O contacts is particularly short (all are > 2.4 Å). The many C—H⋯O contacts between the two stacks involve at least one equatorial hydrogen or oxygen atom. Again, no unusually short contacts are found. The whole crystal structure basically consists of a complex network of C—H⋯O contacts with no single, linear C—H⋯O contacts, only contacts that involve two (bifurcated), and mostly three or four neighbors. International Union of Crystallography 2021-01-29 /pmc/articles/PMC7869558/ /pubmed/33614155 http://dx.doi.org/10.1107/S2056989021000876 Text en © Harlow et al. 2021 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Communications
Harlow, Richard L.
Oliver, Allen G.
Sammes, Michael P.
C—H⋯O contacts in the crystal structure of 1,3-di­thiane 1,1,3,3-tetra­oxide
title C—H⋯O contacts in the crystal structure of 1,3-di­thiane 1,1,3,3-tetra­oxide
title_full C—H⋯O contacts in the crystal structure of 1,3-di­thiane 1,1,3,3-tetra­oxide
title_fullStr C—H⋯O contacts in the crystal structure of 1,3-di­thiane 1,1,3,3-tetra­oxide
title_full_unstemmed C—H⋯O contacts in the crystal structure of 1,3-di­thiane 1,1,3,3-tetra­oxide
title_short C—H⋯O contacts in the crystal structure of 1,3-di­thiane 1,1,3,3-tetra­oxide
title_sort c—h⋯o contacts in the crystal structure of 1,3-di­thiane 1,1,3,3-tetra­oxide
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7869558/
https://www.ncbi.nlm.nih.gov/pubmed/33614155
http://dx.doi.org/10.1107/S2056989021000876
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