Abstract
The title compound, C17H11ClN2O2, which contains two stereogenic C atoms, crystallizes in a centrosymmetric space group as a racemate. The pyran ring and the isoxazole ring adopt sofa and twisted conformations, respectively. The dihedral angle between the benzene ring and the mean plane through the near coplanar atoms of the pyran ring is 4.17 (5)°. The molecular conformation features a weak C—H⋯O contact. In the crystal, C—H⋯O hydrogen bonds link the molecules, forming chains along the a-axis direction.
Highlights
The title compound, C17H11ClN2O2, which contains two stereogenic C atoms, crystallizes in a centrosymmetric space group as a racemate
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: KP2448)
R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger
Summary
Key indicators: single-crystal X-ray study; T = 298 K; mean (C–C) = 0.002 A; R factor = 0.042; wR factor = 0.132; data-to-parameter ratio = 17.8. The pyran ring and the isoxazole ring adopt sofa and twisted conformations, respectively. The dihedral angle between the benzene ring and the mean plane through the near coplanar atoms of the pyran ring is 4.17 (5). The molecular conformation features a weak C—HÁ Á ÁO contact. C—HÁ Á ÁO hydrogen bonds link the molecules, forming chains along the a-axis direction. Related literature For the biological activity of isoxazole derivatives, see: Mullen et al (1988); Eddington et al (2002); Kashiwada et al (2001); Caine (1993). For conformational analysis and pukering parameters, see: Cremer & Pople (1975)
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