Title of article :
Crystal structure and the DFT and MEP study of 4-benzyl-2-[2-(4-fluoro­phen­yl)-2-oxoeth­yl]-6-phenyl­pyridazin-3(2H)-one
Author/Authors :
Daoui, Said Laboratory of Applied Chemistry and Environment (LCAE), Department of Chemistry - Faculty of Sciences - University Mohamed Premier, Morocco , Haque Faizi, Md. Serajul Department of Chemistry - Langat Singh College - Babasaheb Bhimrao Ambedkar Bihar University, India , Kalai, Fouad El Laboratory of Applied Chemistry and Environment (LCAE), Department of Chemistry - Faculty of Sciences - University Mohamed Premier, Morocco , Saddik, Rafik Laboratory of Organic Synthesis --Extraction and Development - Faculty of Sciences Morocco , Dege, Necmi Ondokuz Mayıs University - Faculty of Arts and Sciences - Department of Physics, Turkey , Karrouchi, Khalid Laboratory of Plant Chemistry - Organic and Bioorganic Synthesis, URAC23 - Faculty of Science, Morocco , Benchat, Noureddine Laboratory of Applied Chemistry and Environment (LCAE) - Department of Chemistry- Faculty of Sciences - University Mohamed Premier, Morocco
Pages :
15
From page :
1
To page :
15
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)°, 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.
Keywords :
crystal structure , pyridazin-3(2H)-one , hydrogen bonding , C–H⋯π inter­action
Journal title :
Acta Crystallographica Section E: Crystallographic Communications
Serial Year :
2019
Full Text URL :
Record number :
2628202
Link To Document :
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