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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 |
Sumario: | 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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