Unknown

Dataset Information

0

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

Json Xml
altmetric image

Publications

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]

Similar Datasets

Unknown Crystal structure of 2-(3-nitro-phen-yl)-1,3-di-thiane.
| S-EPMC4350730 | biostudies-literature
Unknown Crystal structure of 2-(3-bromo-phen-yl)-1,3-di-thiane.
| S-EPMC4350742 | biostudies-literature
Unknown 2-(4-Meth-oxy-benzyl-idene)-2H-1,3-benzodithiole 1,1,3,3-tetra-oxide.
| S-EPMC3297295 | biostudies-literature
Unknown Crystal structure of bis-(propane-1,3-diaminium) hexa-fluorido-aluminate di-aqua-tetra-fluorido-aluminate tetra-hydrate.
| S-EPMC4257444 | biostudies-literature
Unknown Comparison of the C-H⋯O bonding in two crystalline phases of 1,4-di-thiane 1,1,4,4-tetra-oxide.
| S-EPMC6505583 | biostudies-literature
Unknown Crystal structure of <i>meso</i>-di-?-chlorido-bis-[bis-(2,2'-bi-pyridine)-cadmium] bis-(1,1,3,3-tetra-cyano-2-ethoxy-propenide) 0.81-hydrate.
| S-EPMC5209770 | biostudies-literature
Unknown Crystal structure of <i>fac</i>-bis-[bis-(pyridin-2-yl)methan-amine]-iron(II) 1,1,3,3-tetra-cyano-2-(di-cyano-methyl-idene)propane-1,3-diide, [Fe(dipa)<sub>2</sub>](tcpd).
| S-EPMC6127702 | biostudies-literature
Unknown Crystal structure of a one-dimensional coordination polymer of tin(IV) bromide with 1,4-di-thiane.
| S-EPMC4719867 | biostudies-literature
Unknown Crystal structure of tetra-aquabis(1,3-dimethyl-2,6-dioxo-3,7-di-hydro-1H-purin-9-ido)magnesium.
| S-EPMC4350700 | biostudies-literature
Unknown Crystal structure of the di-Mannich base 4,4'-di-chloro-3,3',5,5'-tetra-methyl-2,2'-[imidazolidine-1,3-diylbis(methyl-ene)]diphenol.
| S-EPMC4350744 | biostudies-literature