Acta Crystallographica Section C

Crystal Structure Communications

Volume 65, Part 4 (April 2009)

organic compounds

Acta Cryst. (2009). C65, o155-o159 [ doi:10.1107/S0108270109008336 ]

From small structural modifications to adjustment of structurally dependent properties: 1-methyl-3,5-bis[(E)-2-thienylidene]-4-piperidone and 3,5-bis[(E)-5-bromo-2-thienylidene]-1-methyl-4-piperidone

P. Tongwa, T. L. Kinnibrugh, G. R. Kicchaiahgari, V. N. Khrustalev and T. V. Timofeeva

Abstract: The molecules of the title compounds, C₁₆H₁₅NOS₂, (I), and C₁₆H₁₃Br₂NOS₂, (II), are E,E-isomers and consist of an extensive conjugated system, which determines their molecular geometries. Compound (I) crystallizes in the monoclinic space group P2₁/c. It has one thiophene ring disordered over two positions, with a minor component contribution of 0.100 (3). Compound (II) crystallizes in the noncentrosymmetric orthorhombic space group Pca2₁ with two independent molecules in the unit cell. These molecules are related by a noncrystallographic pseudo-inversion center and possess very similar geometries. The crystal packings of (I) and (II) have a topologically common structural motif, viz. stacks along the b axis, in which the molecules are bound by weak C-HO hydrogen bonds. The noncentrosymmetric packing of (II) is governed by attractive intermolecular BrBr and BrN interactions, which are also responsible for the very high density of (II) (1.861 Mg m^-3).

Formula: C₁₆H₁₅NOS₂ and C₁₆H₁₃Br₂NOS₂


	Structure factor file (CIF format) (185.3 kbytes) [ doi:10.1107/S0108270109008336/gz3158Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (498.4 kbytes) [ doi:10.1107/S0108270109008336/gz3158IIsup3.hkl ] Contains datablock II

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