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Crystal structure and the DFT and MEP study of 4-benzyl-2-[2-(4-fluoro-phen-yl)-2-oxoeth-yl]-6-phenyl-pyridazin-3(2H)-one.

ABSTRACT: The title pyridazin-3(2H)-one derivative, C25H19FN2O2, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In mol-ecule A, the 4-fluoro-phenyl 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 mol-ecule B, the corresponding dihedral angles are 86.80?(9), 10.47?(8) and 82.01?(10)°, respectively. In the crystal, the A mol-ecules 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?? inter-action, forming columns stacking along the a-axis direction. The B mol-ecules are linked to each other in a similar manner and form columns separating the columns of A mol-ecules.

SUBMITTER: Daoui S 

PROVIDER: S-EPMC6659327 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature

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Crystal structure and the DFT and MEP study of 4-benzyl-2-[2-(4-fluoro-phen-yl)-2-oxoeth-yl]-6-phenyl-pyridazin-3(2<i>H</i>)-one.

Daoui Said S   Faizi Md Serajul Haque MSH   Kalai Fouad El FE   Saddik Rafik R   Dege Necmi N   Karrouchi Khalid K   Benchat Noureddine N  

Acta crystallographica. Section E, Crystallographic communications 20190621 Pt 7

The title pyridazin-3(2<i>H</i>)-one derivative, C<sub>25</sub>H<sub>19</sub>FN<sub>2</sub>O<sub>2</sub>, crystallizes with two independent mol-ecules (<i>A</i> and <i>B</i>) in the asymmetric unit. In mol-ecule <i>A</i>, the 4-fluoro-phenyl 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 mol-ecule <i>B</i>, the corresponding dihedral angles are 86.80 (9), 10.47 (8) and 82.01 (10)°, respectively. In  ...[more]

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