Information card for entry 2230078

Structure parameters

• Chemical name: Methyl 4-{[6-(4-bromophenyl)-3-oxo-2,3,4,5-tetrahydropyridazin-4-yl]methyl}benzoate
• Formula: C19 H17 Br N2 O3
• Calculated formula: C19 H17 Br N2 O3
• SMILES: COC(=O)c1ccc(cc1)CC1CC(=NNC1=O)c1ccc(cc1)Br
• Title of publication: Methyl 4-{[6-(4-bromophenyl)-3-oxo-2,3,4,5-tetrahydropyridazin-4-yl]methyl}benzoate
• Authors of publication: Bortoluzzi, Adailton J.; Souza, Luciana B. P.; Joussef, Antônio C.; Meyer, Emerson
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1230 - o1231
• a: 5.991 ± 0.001 Å
• b: 8.958 ± 0.001 Å
• c: 17.531 ± 0.002 Å
• α: 99.502 ± 0.011°
• β: 95.241 ± 0.012°
• γ: 105.499 ± 0.01°
• Cell volume: 885.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes