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

ABSTRACT: The asymmetric unit of the title compound, C17H12Cl2N2O, contains one independent mol-ecule. The mol-ecule is not planar, the phenyl and pyridazine rings are twisted with respect to each other, making a dihedral angle of 29.96?(2)° and the di-chloro-phenyl ring is nearly perpendicular to the pyridazine ring, with a dihedral angle of 82.38?(11)°. In the crystal, pairs of N-H?O hydrogen bonds link the mol-ecules to form inversion dimers with an R 2 2(8) ring motif. The dimers are linked by C-H?O inter-actions, forming layers parallel to the bc plane. The inter-molecular inter-actions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, and the mol-ecular electrostatic potential surface was also analysed. The Hirshfeld surface analysis of the title compound suggests that the most significant contributions to the crystal packing are by H?H (31.4%), Cl?H/H?Cl (19.9%) and C?H/H?C (19%) contacts.

SUBMITTER: El Kali F 

PROVIDER: S-EPMC6505619 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature

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

El Kali Fouad F   Kansiz Sevgi S   Daoui Said S   Saddik Rafik R   Dege Necmi N   Karrouchi Khalid K   Benchat Noureddine N  

Acta crystallographica. Section E, Crystallographic communications 20190418 Pt 5

The asymmetric unit of the title compound, C<sub>17</sub>H<sub>12</sub>Cl<sub>2</sub>N<sub>2</sub>O, contains one independent mol-ecule. The mol-ecule is not planar, the phenyl and pyridazine rings are twisted with respect to each other, making a dihedral angle of 29.96 (2)° and the di-chloro-phenyl ring is nearly perpendicular to the pyridazine ring, with a dihedral angle of 82.38 (11)°. In the crystal, pairs of N-H⋯O hydrogen bonds link the mol-ecules to form inversion dimers with an <i>R</i>  ...[more]

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