Information card for entry 2243345

Structure parameters

• Formula: C19 H16 N2 O3
• Calculated formula: C19 H16 N2 O3
• SMILES: O=c1n(nc(cc1Cc1ccccc1)c1ccccc1)CC(=O)O
• Title of publication: Polymorphism of 2-(5-benzyl-6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)acetic acid with two monoclinic modifications: crystal structures and Hirshfeld surface analyses
• Authors of publication: Daoui, Said; Baydere, Cemile; Chelfi, Tarik; El Kalai, Fouad; Dege, Necmi; Karrouchi, Khalid; Benchat, Noureddine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• Pages of publication: 432 - 437
• a: 10.5976 ± 0.0006 Å
• b: 15.55 ± 0.0007 Å
• c: 10.3731 ± 0.0007 Å
• α: 90°
• β: 109.12 ± 0.005°
• γ: 90°
• Cell volume: 1615.11 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes