Crystallographic and conformational analysis of 2-methyl-3-(2-nitro-phenyl)-4-phenyl-[1,2,4]oxadiazolidin-5-one

Abstract

Molecular and crystal structure of 2-methyl-3-(2-nitro-phenyl)-4-phenyl-[1,2,4]oxadiazolidin-5-one, C15H13N3O4, have been determined by single crystal X-ray diffraction Study. The title compound is monoclinic, with a = 10.0313(8) angstrom, b = 9.0372(5) angstrom, c = 15.5964(14) angstrom, beta = 96.926(7)degrees, Z = 4, D-x = 1.42 g/cm(3), mu (Mo-K-alpha) = 0.105 mm(-1), and space group is P 2(1)/c. The structure was solved by direct methods and refined to a final R = 0.036 for 1894 reflections with I > 4 sigma(I). The crystal structure is stabilized by C-H center dot center dot center dot O type inter-molecular, C-H center dot center dot center dot N and C-H center dot center dot center dot O type intra-molecular, pi-pi stacking and edge to face (C-H center dot center dot center dot pi-ring) interactions. To enlighten conformational flexibility of the title molecule, selected two torsion angles are varied from - 180 degrees to +180 degrees in every 10 degrees separetely and then molecular energy profile is calculated and construed.