Acta Crystallographica Section C

Crystal Structure Communications

Volume 64, Part 3 (March 2008)

organic compounds

Acta Cryst. (2008). C64, o166-o170 [ doi:10.1107/S0108270108002783 ]

Bipodal 1,1'-acyl-3,3,3',3'-tetraalkylbis(thiourea) ligands with flexible C₃, C₄ and C₆ spacer groups

S. Stockmann, J. Bruce, J. Miller and K. R. Koch

Abstract: In the structures of 3,3,3',3'-tetraethyl-1,1'-(propane-1,3-diyldicarbonyl)bis(thiourea), C₁₅H₂₈N₄O₂S₂, (I), 3,3,3',3'-tetraethyl-1,1'-(butane-1,4-diyldicarbonyl)bis(thiourea), C₁₆H₃₀N₄O₂S₂, (II), and 3,3,3',3'-tetrabutyl-1,1'-(hexane-1,6-diyldicarbonyl)bis(thiourea), C₂₆H₅₀N₄O₂S₂, (III), compound (I) displays resonance-assisted hydrogen bonding, (II) exhibits an inversion centre, and both (II) and (III) are characterized by intermolecular hydrogen bonds between the carbonyl O atoms and thioamide H atoms, leading to chains of hydrogen-bonded molecules throughout the structures. The accurate structural data for these molecules is expected to assist in molecular modelling and other studies currently in progress.

Formula: C₁₅H₂₈N₄O₂S₂, C₁₆H₃₀N₄O₂S₂ and C₂₆H₅₀N₄O₂S₂


	Structure factor file (CIF format) (180.7 kbytes) [ doi:10.1107/S0108270108002783/tr3036Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (90.9 kbytes) [ doi:10.1107/S0108270108002783/tr3036IIsup3.hkl ] Contains datablock II

	Structure factor file (CIF format) (279.5 kbytes) [ doi:10.1107/S0108270108002783/tr3036IIIsup4.hkl ] Contains datablock III

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