Crystal Chemical Analysis of a Possibility of Photochemical Transformations in Crystals of C-(4-Methoxy-1-Vinyl)-N-Phenyl and C-(4-Methoxy-1-Vinyl)-N-Bromphenyl Nitrons

An X-ray single crystal study of C-(4-methoxy-1-vinyl)-N-phenyl nitron (1) and C-(4-methoxy-1-vinyl)-N-bromphenyl nitron (2) was undertaken. The main crystal data: (1): C16H15NO2, a = 8.402(5) A b = 5.408(3) A, c= 14.554(7)A, β= 93.1 (2)°, d cal.= 1.273 g/cm3, V cal.=660.3 (2)A3, Z= 2, Sp.gr.Pc. M= 253.32: (2):C16H14NO2Br, a= 17.586(6)A, b= 14.543(5)A, c= 5.632(4)A, α=89.8(2)°, β,=90.8(2)°, γ= 98.9(2)°, d cal.= 1.554g/cm3, V cal.= 1423.0(2)A, Z= 4, Sp. gr. P1, M= 332.21 Compound 2, as distinct from 1, crystallizes in the form of two independent molecules. Molecules of 1 and 2 are nonplanar and have similar conformations. The photoconversion connected with the closing of the oxaziridine heterocycle was computer simulated and its possibility proved for crystals of 1 and 2 using the calculation of the unit cell free volume portion and the difference in the volumes of the initial and final molecules.