Crystal Structure and Conformational Analysis of 4- (p-N,N-Dimethylamino)Benzylidene -2-Phenyloxazole-5-One

Abstract

Molecular and crystal structure of 4-[(p-N,N-dimethylamino)benzylidene]-2- phenyloxazol-5-one, C<inf>18</inf>H<inf>16</inf>N<inf>2</inf>O<inf>2</inf>, have been determined by single crystal X-ray diffraction study. The title compound is monoclinic, with a = 12.1704(23) Å, b = 3.9810(5) Å, c = 30.9603(56) Å, β = 101.176(15)°, Z = 4, D <inf>x</inf> = 1.32 g/cm3, μ(Mo Kα) = 0.087 mm-1, and space group is P12<inf>1</inf>/c1. The structure was solved by direct methods and refined to a final R = 0.047 for 3166 reflections with I > 2σ(I). The crystal structure is stabilized by C-H⋯O and C-H⋯N type intra-molecular, C-H⋯O type inter-molecular interactions. To enlighten the flexibility and the geometric isomerism (E or Z) of the title compound, the selected torsion angle is varied from -180 to 180° in every 10° separately and molecular energy profile is calculated and analyzed. © 2011 Springer Science+Business Media, LLC.