Acta Crystallographica Section C

Crystal Structure Communications

Volume 63, Part 12 (December 2007)


organic compounds



gd3156 scheme

Acta Cryst. (2007). C63, o693-o696    [ doi:10.1107/S0108270107049797 ]

Supramolecular structures of bis-thionooxalamic acid esters derived from (±)-cyclohexane-1,2-diamine and (±)-1,2-diphenylethylenediamine

B. Piotrkowska, T. Polonski and M. Gdaniec

Abstract: The bis-thionooxalamic acid esters trans-(±)-diethyl N,N'-(cyclohexane-1,2-diyl)bis(2-thiooxamate), C14H22N2O4S2, and (±)-N,N'-diethyl (1,2-diphenylethane-1,2-diyl)bis(2-thiooxamate), C22H24N2O4S2, both consist of conformationally flexible molecules which adopt similar conformations with approximate C2 rotational symmetry. The thioamide and ester parts of the thiooxamate group are significantly twisted along the central C-C bond, with the S=C-C=O torsion angles in the range 30.94 (19)-44.77 (19)°. The twisted s-cis conformation of the thionooxamide groups facilitates assembly of molecules into a one-dimensional polymeric structure via intermolecular three-center C=S...NH...O=C hydrogen bonds and C-H...O interactions formed between molecules of the opposite chirality.

Formula: C14H22N2O4S2 and C22H24N2O4S2


hkldisplay filedownload file

Structure factor file (CIF format) (145.1 kbytes)
[ doi:10.1107/S0108270107049797/gd3156Isup2.hkl ]
Contains datablock I


hkldisplay filedownload file

Structure factor file (CIF format) (226.0 kbytes)
[ doi:10.1107/S0108270107049797/gd3156IIsup3.hkl ]
Contains datablock II


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