Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 1 (January 2013)

organic compounds

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


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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