In:
Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 75, No. 12 ( 2019-12-01), p. 1925-1929
Abstract:
The title pyridazinone derivative, C 20 H 18 N 2 O 3 , 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 pairs of O—H...O hydrogen bonds, forming inversion dimers with an R 2 2 (14) ring motif. The dimers are linked by C—H...O hydrogen bonds, generating ribbons propagating along the c -axis direction. The intermolecular interactions were additionally investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots. They revealed that the most significant contributions to the crystal packing are from H...H (48.4%), H...O/O...H (21.8%) and H...C/C...H (20.4%) contacts. Molecular orbital calculations providing electron-density plots of HOMO and LUMO molecular orbitals and molecular electrostatic potentials (MEP) were also computed, both with the DFT/B3LYP/6–311 G++(d,p) basis set.
Type of Medium:
Online Resource
ISSN:
2056-9890
DOI:
10.1107/S2056989019015317
DOI:
10.1107/S2056989019015317/su5527sup1.cif
DOI:
10.1107/S2056989019015317/su5527Isup2.hkl
DOI:
10.1107/S2056989019015317/su5527Isup3.cml
Language:
Unknown
Publisher:
International Union of Crystallography (IUCr)
Publication Date:
2019
detail.hit.zdb_id:
2843762-7
detail.hit.zdb_id:
2041947-8
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