Crystal structure and Hirshfeld surface analysis of 4-(2,6-dichlorobenzyl)-6-phenylpyridazin-3(2H)-one
| العنوان: | Crystal structure and Hirshfeld surface analysis of 4-(2,6-dichlorobenzyl)-6-phenylpyridazin-3(2H)-one |
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| المؤلفون: | Noureddine Benchat, R. Saddik, Sevgi Kansiz, Necmi Dege, Khalid Karrouchi, Said Daoui, Fouad El Kali |
| المساهمون: | OMÜ |
| المصدر: | Acta Crystallographica Section E: Crystallographic Communications Acta Crystallographica Section E: Crystallographic Communications, Vol 75, Iss 5, Pp 650-654 (2019) |
| بيانات النشر: | International Union of Crystallography, 2019. |
| سنة النشر: | 2019 |
| مصطلحات موضوعية: | crystal structure, π–π interactions, Crystal structure, Dihedral angle, 010403 inorganic & nuclear chemistry, Ring (chemistry), 01 natural sciences, Research Communications, Pyridazine, Crystal, chemistry.chemical_compound, Perpendicular, Hirshfeld surface analysis, General Materials Science, Crystallography, 010405 organic chemistry, Hydrogen bond, General Chemistry, Condensed Matter Physics, hydrogen bonding, pyridazin, 0104 chemical sciences, chemistry, QD901-999, π–π interactions, Unit (ring theory), pi-pi interactions |
| الوصف: | In the crystal, the molecules are linked by a pair of N—H⋯O hydrogen bonds, forming inversion dimers with an (8) ring motif. The dimers are linked by C—H⋯O hydrogen bonds, forming layers parallel to the bc plane and by weak π–π interactions, forming layers parallel to the ab plane. The asymmetric unit of the title compound, C17H12Cl2N2O, contains one independent molecule. The molecule 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 dichlorophenyl 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 molecules to form inversion dimers with an R 2 2(8) ring motif. The dimers are linked by C—H⋯O interactions, forming layers parallel to the bc plane. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, and the molecular 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. |
| اللغة: | English |
| تدمد: | 2056-9890 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bccfdb7440b5e7536083c9b132c3ddab http://europepmc.org/articles/PMC6505619 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....bccfdb7440b5e7536083c9b132c3ddab |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 20569890 |
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