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

The title pyridazin-3(2H)-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 (...

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Detalles Bibliográficos
Autores principales: Daoui, Said, Faizi, Md. Serajul Haque, Kalai, Fouad El, Saddik, Rafik, Dege, Necmi, Karrouchi, Khalid, Benchat, Noureddine
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6659327/
https://www.ncbi.nlm.nih.gov/pubmed/31392019
http://dx.doi.org/10.1107/S2056989019008557
Descripción
Sumario:The title pyridazin-3(2H)-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.