Acta Crystallographica Section E

Structure Reports Online

Volume 68, Part 11 (November 2012)


organic compounds



qk2041 scheme

Acta Cryst. (2012). E68, o3095-o3096    [ doi:10.1107/S1600536812041244 ]

(±)-(4bS,8aR,10aS)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile

S. Zheng, D. Resch, T. Honda and J. P. Jasinski

Abstract: The anti-inflammatory and cytoprotective tricyclic title compound, C21H18N2O2, also known as TBE-31, crystallizes with two nearly superimposable molecules in the asymmetric unit. In both molecules, the three ring systems conform to an envelope-chair-planar arrangement. The central ring, in a cyclohexane chair conformation, contains an axial ethynyl group that bends slightly off from a nearby axial methyl group because of the 1,3-diaxial repulsion between the two groups. In the crystal, weak C-H...N and C-H...O interactions form chains along [001].


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