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The molecular structure of trans 3,6-dimethyl-6-phenyltetrahydro-2-pyrone in the crystal
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August 25, 2010
Abstract
The molecular structure of the title compound has been determined by X-ray crystallography. The crystals are monoclinic, space group P21/a, with a = 10.818(1), b = 9.062(1), c = 11.822(1) Å, β = 91.87(1)°, Z = 4. The structure has been solved by direct methods and refined by least-squares techniques to R = 0.0469 on 1684 counter intensities. Crystallographic data analysis demonstrates that in the solid state the δ-lactone adopts a distorted half-chair conformation due to the planarity of the carbonyl group, and the benzene ring is in the axial position. The mutual orientation of the lactone ring and the phenyl substituent obtained by potential energy calculations and by NMR spectroscopic analysis is in agreement with the results of the present study.
Published Online: 2010-8-25
Published in Print: 1986-1-1
© 2015 Oldenbourg Wissenschaftsverlag GmbH, Rosenheimer Str. 145, 81671 München
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