Information card for entry 2242854

Structure parameters

• Chemical name: Ethyl 2-(4-benzyl-3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetate
• Formula: C16 H18 N2 O3
• Calculated formula: C16 H18 N2 O3
• SMILES: O=c1n(nc(c(c1)Cc1ccccc1)C)CC(=O)OCC
• Title of publication: Ethyl 2-(4-benzyl-3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetate: crystal structure and Hirshfeld surface analysis
• Authors of publication: Zaoui, Younes; Ramli, Youssef; Taoufik, Jamal; Mague, Joel T.; Jotani, Mukesh M.; Tiekink, Edward R. T.; Ansar, M'hammed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• Pages of publication: 392 - 396
• a: 7.4069 ± 0.0009 Å
• b: 8.1959 ± 0.001 Å
• c: 24.133 ± 0.003 Å
• α: 90°
• β: 90.295 ± 0.002°
• γ: 90°
• Cell volume: 1465 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes