Abstract
ABSTRACT An azlactone derivative, 4-[(p-N,N-dimethylamino)benzylidene]-2-(3,5-dinitrophenyl)oxazol-5-one (DNPO), C18H14N4O6, has been synthesized, and its crystal structure has been investigated by single crystal X-ray analysis and ab initio method. DNPO is monoclinic, with a = 9.3628(4) Å, b = 13.5148(9) Å, c = 13.7701(6) Å, β = 92.921(4)°, Z = 4, Dx = 1.46 g/cm3, μ(MoKα) = 0.112 mm−1, and space group P 121/c1. The whole molecule is almost planar. The crystal structure is stabilized by C–H · · · N type intramolecular, C–H · · · O type intermolecular interactions. To determine the flexibility of DNPO, the selected torsion angle is varied from − 180° to 180° in steps of 10°, and the molecular energy profile is calculated and analyzed.
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