Crystal and molecular structure of 3-chloro-5-phenylisoxazole
- 1 January 1979
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 3,p. 237-238
- https://doi.org/10.1039/p29790000237
Abstract
The crystal structure of 3-chloro-5-phenylisoxazole has been determined from three-dimensional X-ray data. Crystals are monoclinic, space group P21/c, with Z= 4 in a unit cell of dimensions: a= 10.95(3), b= 14.27(4), c= 5.83(2)Å, β= 108.1(5)°. The structure was refined by block-diagonal least-squares methods to a final R of 0.096 for 636 observed reflections. The phenyl and isoxazole rings are twisted by 15°, and this non-coplanarity is discussed in connection with CNDO/II calculations.Keywords
This publication has 0 references indexed in Scilit: