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
Record number
2628202
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