Information card for entry 2243210

Structure parameters

• Chemical name: 2-[5-(4-Methylbenzyl)-6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl]acetic acid
• Formula: C20 H18 N2 O3
• Calculated formula: C20 H18 N2 O3
• SMILES: OC(=O)Cn1nc(cc(c1=O)Cc1ccc(cc1)C)c1ccccc1
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[5-(4-methylbenzyl)-6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl]acetic acid
• Authors of publication: Daoui, Said; Baydere, Cemile; El Kalai, Fouad; Mahi, Lhassane; Dege, Necmi; Karrouchi, Khalid; Benchat, Noureddine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• Pages of publication: 1925 - 1929
• a: 8.4213 ± 0.0007 Å
• b: 9.0739 ± 0.0009 Å
• c: 12.2238 ± 0.0012 Å
• α: 106.501 ± 0.008°
• β: 92.39 ± 0.008°
• γ: 100.75 ± 0.008°
• Cell volume: 875.43 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes