Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 1 (January 2013)


organic compounds



bx2431 scheme

Acta Cryst. (2013). E69, o120-o121    [ doi:10.1107/S1600536812050842 ]

2-[4-(2-{5-tert-Butyl-2-chloro-3-[2-(3-pentyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-1-enyl}ethenyl)-3-cyano-5,5-dimethylfuran-2-ylidene]malononitrile

G. J. Gainsford, M. Ashraf and A. J. Kay

Abstract: In the title molecule, C36H39ClN4OS, the non-aromatic part of the cyclohex-1-enyl ring and the attached tert-butyl group are disordered over two conformations with occupancy ratios of 0.52 (3):0.48 (3) and 0.53 (3):0.47 (3), respectively. The polyene chain single- and double-bond dimensions contrast with a closely related compound [Bouit et al. (2007). Chem. Mater. 19, 5325-5335] with an approximate 19° twist between donor and acceptor ends of the molecule, related to the additional intramolecular C-H...S interaction. In the title compound, the molecules pack into dimeric units about centres of symmetry utilizing weak C-H...N(cyano) and C-H...O attractive interactions, building both chain and ring motifs about the centres [R22(8) and R22(9)]. Adjacent dimeric sets then form a herringbone configuration.


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