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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2021
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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. |
format | Online Article Text |
id | pubmed-7869558 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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