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C-H?O contacts in the crystal structure of 1,3-di-thiane 1,1,3,3-tetra-oxide.

ABSTRACT: The crystal structure of 1,3-di-thiane 1,1,3,3-tetra-oxide, C4H8O4S2, has been determined to examine the inter-molecular C-H?O hydrogen bonds in a small mol-ecule 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 ? = 91.464?(3)° with Z = 2. The mol-ecules 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 mol-ecule and the axial oxygen atoms on the adjacent mol-ecule 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.

SUBMITTER: Harlow RL 

PROVIDER: S-EPMC7869558 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature

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C-H⋯O contacts in the crystal structure of 1,3-di-thiane 1,1,3,3-tetra-oxide.

Harlow Richard L RL   Oliver Allen G AG   Sammes Michael P MP  

Acta crystallographica. Section E, Crystallographic communications 20210129 Pt 2

The crystal structure of 1,3-di-thiane 1,1,3,3-tetra-oxide, C<sub>4</sub>H<sub>8</sub>O<sub>4</sub>S<sub>2</sub>, has been determined to examine the inter-molecular C-H⋯O hydrogen bonds in a small mol-ecule with highly polarized hydrogen atoms. The crystals are monoclinic, space group <i>P</i>n, with <i>a</i> = 4.9472 (5), <i>b</i> = 9.9021 (10), <i>c</i> = 7.1002 (7) Å and β = 91.464 (3)° with <i>Z</i> = 2. The mol-ecules form two stacks parallel to the <i>a</i> axis with the molecules being on  ...[more]

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