C—H...O contacts in the crystal structure of 1,3-dithiane 1,1,3,3-tetraoxide
| Autor: | Michael P. Sammes, Richard L. Harlow, Allen G. Oliver |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
crystal structure
Hydrogen Stacking Oxide chemistry.chemical_element Thiane Crystal structure 010402 general chemistry 010403 inorganic & nuclear chemistry 01 natural sciences Research Communications chemistry.chemical_compound Molecule General Materials Science Crystallography C—H⋯O contacts c—h...o contacts Hydrogen bond General Chemistry Condensed Matter Physics 1 3-dithiane 1 1 3 3 -tetraoxide 0104 chemical sciences chemistry QD901-999 1 3-dithiane 1 1 3 3 -tetraoxide Monoclinic crystal system |
| Zdroj: | Acta Crystallographica Section E: Crystallographic Communications, Vol 77, Iss 2, Pp 204-207 (2021) Acta Crystallographica Section E: Crystallographic Communications |
| ISSN: | 2056-9890 |
| Popis: | In the title compound, the molecules stack parallel with the a axis with multiple H⋯O contacts involving the axial H and O atoms. Many more H⋯O contacts between the stacks exist, which mostly involve the equatorial hydrogen and oxygen atoms. The highly polarized hydrogen atoms of the –SO2—CH2—SO2– moiety make no exceptionally short H⋯O contacts but clearly play a leading role in the formation of the stacks. The crystal structure of 1,3-dithiane 1,1,3,3-tetraoxide, C4H8O4S2, 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. |
| Databáze: | OpenAIRE |
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