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

Autor: Daoui, Said, Haque Faizi, Md. Serajul, Kalai, Fouad El, Saddik, Rafik, Dege, Necmi, Karrouchi, Khalid, Benchat, Noureddine
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Zdroj: Acta Crystallographica Section E: Crystallographic Communications; Jul2019, Vol. 75 Issue 7, p1030-1034, 15p
Abstrakt: 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)°, 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 R2²(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. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index