Preparation, characterisation and crystal structure analysis of 3-methyl-5-phenyl-1,2-benzisoxazole 2-oxide

The crystal structure of the compound 3-methyl-5-phenyl-1,2-benzisoxazole 2-oxide (C14H11NO2) (I) has been determined from single crystal X-ray diffraction data. The title compound crystallizes in the monoclinic space group P2(1)/c, with a = 24.7186(15) , b = 12.2875(6) , c = 7.3697(5) , beta = 91.483(3)A degrees, V = 2237.6(2) (3), Z = 8. The title compound is further characterized by TGA and mass spectra. There are two symmetry independent molecules in the asymmetric unit with no significant differences in bond lengths and angles between them. The crystal packing is stabilized by several C-Ha <-O hydrogen bonds and C-Ha <-pi interactions. The C-Ha <-O hydrogen bonds form chains with C (2) (2) (10) motifs.