Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[5-(4-methylbenzyl)-6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl]acetic acid

Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[5-(4-methylbenzyl)-6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl]acetic acid

The title pyridazinone derivative, C20H18N2O3, is not planar. The phenyl ring and the pyridazine ring are inclined to each other by 10.55 (12)°, whereas the 4-methylbenzyl ring is nearly orthogonal to the pyridazine ring, with a dihedral angle of 72.97 (10)°. In the crystal, molecules are linked by...

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Bibliographic Details
Main Authors: Said Daoui, Cemile Baydere, Fouad El Kalai, Lhassane Mahi, Necmi Dege, Khalid Karrouchi, Noureddine Benchat
Format: Article
Language:English
Published: International Union of Crystallography 2019-12-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
hydrogen bonding
dft
hirshfeld surface analysis
homo–lumo calculations
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989019015317

Internet

http://scripts.iucr.org/cgi-bin/paper?S2056989019015317

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