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Crystal structure and Hirshfeld surface analysis of (E)-6-(4-hy-droxy-3-meth-oxy-styr-yl)-4,5-di-hydro-pyridazin-3(2H)-one.

ABSTRACT: In the title com-pound, C13H14N2O3, the dihydropyridazine ring (r.m.s. deviation = 0.166?Å) has a screw-boat conformation. The dihedral angle between its mean plane and the benzene ring is 0.77?(12)°. In the crystal, inter-molecular O-H?O hydrogen bonds generate C(5) chains and N-H?O hydrogen bonds produce R 2 2(8) motifs. These types of inter-actions lead to the formation of layers parallel to (12). The three-dimensional network is achieved by C-H?O inter-actions, including R 2 4(8) motifs. Inter-molecular inter-actions were additionally investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots. The most significant contributions to the crystal packing are by H?H (43.3%), H?C/C?H (19.3%), H?O/H?O (22.6%), C?N/N?C (3.0%) and H?N/N?H (5.8%) contacts. C-H?? inter-actions and aromatic ?-? stacking inter-actions are not observed.

SUBMITTER: Daoui S 

PROVIDER: S-EPMC6829713 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-6-(4-hy-droxy-3-meth-oxy-styr-yl)-4,5-di-hydro-pyridazin-3(2<i>H</i>)-one.

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

Acta crystallographica. Section E, Crystallographic communications 20191031 Pt 11

In the title com-pound, C<sub>13</sub>H<sub>14</sub>N<sub>2</sub>O<sub>3</sub>, the dihydropyridazine ring (r.m.s. deviation = 0.166 Å) has a screw-boat conformation. The dihedral angle between its mean plane and the benzene ring is 0.77 (12)°. In the crystal, inter-molecular O-H⋯O hydrogen bonds generate <i>C</i>(5) chains and N-H⋯O hydrogen bonds produce <i>R</i> <sub>2</sub> <sup>2</sup>(8) motifs. These types of inter-actions lead to the formation of layers parallel to (12). The three-dimens  ...[more]

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