Acta Crystallographica Section C

Crystal Structure Communications

Volume 62, Part 9 (September 2006)

organic compounds

bm3008 scheme

Acta Cryst. (2006). C62, o547-o549 [ doi:10.1107/S0108270106026084 ]

Host-guest interaction in a thiourea-dimethyl oxalate (2/1) complex at 300 and 100 K

R. Chitra, P. Roussel and R. R. Choudhury

Abstract: The title complex, 2CH₄N₂S·C₄H₆O₄, is a host-guest system. The asymmetric unit consists of one complete thiourea molecule and one-half of a dimethyl oxalate molecule lying on an inversion centre. The host thiourea molecules are connected to form zigzag chains by N-HS hydrogen bonds. The guest dimethyl oxalate molecules provide O-atom acceptors for N-HO hydrogen bonds, thus interconnecting the chains of thiourea molecules to form completely connected sheets. The reduction in temperature from 300 to 100 K leaves the structure unchanged and still isostructural with that previously determined for the analogous thiourea-diethyl oxalate (2/1) complex. It does, however, induce closer packing of the molecules, general shrinkage of the unit cell and shortening of the hydrogen bonds, these last two to the extent of 1-2%.

Formula: 2CH₄N₂S·C₄H₆O₄ and 2CH₄N₂S·C₄H₆O₄


	Structure factor file (CIF format) (103.6 kbytes) [ doi:10.1107/S0108270106026084/bm3008I-300sup2.hkl ] Contains datablock ins300

	Structure factor file (CIF format) (62.3 kbytes) [ doi:10.1107/S0108270106026084/bm3008I-100sup3.hkl ] Contains datablock new

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