Crystal structure and the DFT and MEP study of 4-benzyl-2[2-(4-fluorophenyl)-2-oxoethyl]-6-phenylpyridazin-3(2H)-one

Abstract

The title pyridazin-3(2H)-one derivative, C25H19FN2O2, crystallizes with two independent molecules (A and B) in the asymmetric unit. In molecule A, the 4-fluorophenyl ring, the benzyl ring and the phenyl ring are inclined to the central pyridazine ring by 86.54 (11), 3.70 (9) and 84.857 (13)degrees, respectively. In molecule B, the corresponding dihedral angles are 86.80 (9), 10.47 (8) and 82.01 (10)degrees, respectively. In the crystal, the A molecules are linked by pairs of C-H center dot center dot center dot F hydrogen bonds, forming inversion dimers with an R-2(2)(28) ring motif. The dimers are linked by C-H center dot center dot center dot O hydrogen bonds and a C-H center dot center dot center dot pi interaction, forming columns stacking along the a-axis direction. The B molecules are linked to each other in a similar manner and form columns separating the columns of A molecules.