Crystal and molecular structure of 3-chloro-5-phenylisoxazole

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.