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

• Published in: Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2019-07, Vol.75 (7), p.1030-1034
• Main Authors: Daoui, Said, Faizi, Md. Serajul Haque, Kalai, Fouad El, Saddik, Rafik, Dege, Necmi, Karrouchi, Khalid, Benchat, Noureddine
• Format: Article
• Language: English
• Subjects: crystal structure; C–H...π interaction; hydrogen bonding; pyridazin-3(2H)-one
• ISSN: 2056-9890; 2056-9890
• DOI: 10.1107/S2056989019008557

The title pyridazin-3(2 H )-one derivative, C 25 H 19 FN 2 O 2 , 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)°, respectively. In molecule B , the corresponding dihedral angles are 86.80 (9), 10.47 (8) and 82.01 (10)°, respectively. In the crystal, the A molecules are linked by pairs of C—H...F hydrogen bonds, forming inversion dimers with an R 2 2 (28) ring motif. The dimers are linked by C—H...O hydrogen bonds and a C—H...π 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.