Information card for entry 2243344

Structure parameters

• Chemical name: 2-(5-Benzyl-6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)acetic acid
• Formula: C19 H16 N2 O3
• Calculated formula: C19 H16 N2 O3
• SMILES: n1(nc(c2ccccc2)cc(c1=O)Cc1ccccc1)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: 10.55 ± 0.0008 Å
• b: 9.3679 ± 0.0006 Å
• c: 16.5606 ± 0.0015 Å
• α: 90°
• β: 93.886 ± 0.007°
• γ: 90°
• Cell volume: 1632.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1367
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes