Crystal Structure and Computational Studies of (3Z)-4-benzoyl-3-[(2,4-di-nitro-phen-yl)hydrazinyl-idene]-5-phenyl-furan-2(3 H)-one

Abstract

In the molecular structure of the title compound, C23H14N4O7, the furan, dinitrophenyl and phenyl rings are almost in the same plane (r.m.s. deviation = 0.127Å), with the benzoyl ring inclined by a dihedral angle of 56.4(1)° to the three-ring system. A bifurcated intramolecular N - H⋯(O,O) hydrogen bond is present. In the crystal, adjacent molecules are linked by C - H⋯O hydrogen bonds into chains parallel to [001]. A π-π stacking interaction between the benzoyl and dinitrophenyl moieties contributes to the crystal packing. Theoretical calculations using DFT(B3YLP) methods were used to confirm the molecular structure.