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

Acta Crystallographica. Section E, Crystallographic Communications
Said DaouiNoureddine Benchat

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 R22(28) ring motif. The dimers are linked by C-H⋯O hydrogen bonds and a C-H⋯π 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.

References

Jan 28, 2009·Acta Crystallographica. Section D, Biological Crystallography·Anthony L Spek
Dec 30, 2014·Acta Crystallographica. Section A, Foundations and Advances·George M Sheldrick
Jan 9, 2015·Acta Crystallographica. Section C, Structural Chemistry·George M Sheldrick
Apr 7, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Colin R GroomSuzanna C Ward

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Citations

Nov 12, 2019·Acta Crystallographica. Section E, Crystallographic Communications·Said DaouiNoureddine Benchat
Feb 2, 2021·Acta Crystallographica. Section E, Crystallographic Communications·Said DaouiNoureddine Benchat

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