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Crystal structure and Hirshfeld surface analysis of 4-(4-methyl-benz-yl)-6-phenyl-pyridazin-3(2H)-one.

ABSTRACT: In this paper, we describe the synthesis of a new di-hydro-2H-pyridazin-3-one derivative. The mol-ecule, C18H16N2O, is not planar; the benzene and pyridazine rings are twisted with respect to each other, making a dihedral angle of 11.47?(2)°, and the toluene ring is nearly perpendicular to the pyridazine ring, with a dihedral angle of 89.624?(1)°. The mol-ecular conformation is stabilized by weak intra-molecular C-H?N contacts. In the crystal, pairs of N-H?O hydrogen bonds link the mol-ecules into inversion dimers with an R 2 2(8) ring motif. The inter-molecular inter-actions were investigated using Hirshfeld surface analysis and two-dimensional (2D) fingerprint plots, revealing that the most important contributions for the crystal packing are from H?H (56.6%), H?C/C?H (22.6%), O?H/H?O (10.0%) and N?C/C?N (3.5%) inter-actions.

SUBMITTER: Daoui S 

PROVIDER: S-EPMC6727051 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 4-(4-methyl-benz-yl)-6-phenyl-pyridazin-3(2<i>H</i>)-one.

Daoui Said S   Cinar Emine Berrin EB   El Kalai Fouad F   Saddik Rafik R   Karrouchi Khalid K   Benchat Noureddine N   Baydere Cemile C   Dege Necmi N  

Acta crystallographica. Section E, Crystallographic communications 20190823 Pt 9

In this paper, we describe the synthesis of a new di-hydro-2<i>H</i>-pyridazin-3-one derivative. The mol-ecule, C<sub>18</sub>H<sub>16</sub>N<sub>2</sub>O, is not planar; the benzene and pyridazine rings are twisted with respect to each other, making a dihedral angle of 11.47 (2)°, and the toluene ring is nearly perpendicular to the pyridazine ring, with a dihedral angle of 89.624 (1)°. The mol-ecular conformation is stabilized by weak intra-molecular C-H⋯N contacts. In the crystal, pairs of N-H  ...[more]

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