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].
Highlights
The anti-inflammatory and cytoprotective tricyclic title compound, C21H18N2O2, known as TBE-31, crystallizes with two nearly superimposable molecules in the asymmetric unit
The three ring systems conform to an envelope–chair–planar arrangement
The Stony Brook University single-crystal diffractometer was obtained through the support of the National Science Foundation (NSF) grant CHE-0840483. doi:10.1107/S1600536812041244
Summary
A,b and a Institute of Chemical Biology and Drug Discovery, Stony Brook University, Stony. R factor = 0.050; wR factor = 0.140; data-to-parameter ratio = 14.1. The anti-inflammatory and cytoprotective tricyclic title compound, C21H18N2O2, 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. Weak C—H N and C—H O interactions form chains along [001]
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