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

ABSTRACT: The title pyridazinone derivative, C19H14Cl2N2O, an important pharmacophore with a wide variety of biological applications is not planar, the chloro-phenyl and pyridazinone rings being almost perpendicular, subtending a dihedral angle of 85.73?(11)°. The phenyl ring of the styryl group is coplanar with the pyridazinone ring [1.47?(12)°]. In the crystal, N-H?O hydrogen bonds form inversion dimers with an R 2 2(8) ring motif and C-H?Cl hydrogen bonds also occur. The roles of the inter-molecular inter-actions in the crystal packing were clarified using Hirshfeld surface analysis, and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H?H (37.9%), C?H/H?C (18.7%), Cl?H/ H?Cl (16.4%) and Cl?C/C?Cl (6.7%) contacts.

SUBMITTER: Daoui S 

PROVIDER: S-EPMC7784059 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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

Daoui Said S   Cinar Emine Berrin EB   Dege Necmi N   Chelfi Tarik T   El Kalai Fouad F   Abudunia Abdulmalik A   Karrouchi Khalid K   Benchat Noureddine N  

Acta crystallographica. Section E, Crystallographic communications 20210101 Pt 1

The title pyridazinone derivative, C<sub>19</sub>H<sub>14</sub>Cl<sub>2</sub>N<sub>2</sub>O, an important pharmacophore with a wide variety of biological applications is not planar, the chloro-phenyl and pyridazinone rings being almost perpendicular, subtending a dihedral angle of 85.73 (11)°. The phenyl ring of the styryl group is coplanar with the pyridazinone ring [1.47 (12)°]. In the crystal, N-H⋯O hydrogen bonds form inversion dimers with an <i>R</i> <sub>2</sub> <sup>2</sup>(8) ring motif  ...[more]

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