Title of article :
C—H⋯O contacts in the crystal structure of 1,3-dithiane 1,1,3,3-tetraoxide
Author/Authors :
Harlow, Richard L. 624 Erlen Rd - Plymouth Meeting, PA 19462 , USA , Oliver, Allen G. Dept. of Chemistry and Biochemistry - University of Notre Dame, USA , Sammes, Michael P. 2 Baydons Lane - Chippenham SN15 3JX, UK
Abstract :
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.
Keywords :
crystal structure , 1,3-dithiane 1,1,3,3,-tetraoxide , C—H⋯O contacts
Journal title :
Acta Crystallographica Section E: Crystallographic Communications