Crystallographic and Conformational Analysis of 2-Methyl -4

Abstract

Molecular and crystal structure of 2-methyl-3-(2-nitro-phenyl)-4-phenyl-[1, 2,4]oxadiazolidin-5-one, C <inf>15</inf> H <inf>13</inf> N <inf>3</inf> O <inf>4</inf> , have been determined by single crystal X-ray diffraction study. The title compound is monoclinic, with a = 10.0313(8) Å, b = 9.0372(5) Å, c = 15.5964(14) Å, β = 96.926(7)°, Z = 4, D <inf>x</inf> = 1.42 g/cm 3 , μ (Mo-K <inf>α</inf> ) = 0.105 mm -1 , and space group is P 2 <inf>1</inf> /c. The structure was solved by direct methods and refined to a final R = 0.036 for 1894 reflections with I > 4σ (I). The crystal structure is stabilized by C-H⋯O type inter-molecular, C-H⋯N and C-H⋯O type intra-molecular, π-π stacking and edge to face (C-H⋯ π-ring) interactions. To enlighten conformational flexibility of the title molecule, selected two torsion angles are varied from -180° to +180° in every 10° separetely and then molecular energy profile is calculated and construed. © 2005 Springer Science+Business Media, Inc.