Information card for entry 2227405

Structure parameters

• Chemical name: 2-(5-Bromopentyl)-4-chloro-5-[2-(4-methoxyphenyl)ethylamino]pyridazin- 3(2<i>H</i>)-one
• Formula: C18 H23 Br Cl N3 O2
• Calculated formula: C18 H23 Br Cl N3 O2
• SMILES: BrCCCCCn1ncc(c(c1=O)Cl)NCCc1ccc(cc1)OC
• Title of publication: 2-(5-Bromopentyl)-4-chloro-5-[2-(4-methoxyphenyl)ethylamino]pyridazin-3(2<i>H</i>)-one
• Authors of publication: Wang, Hai-Quan; Chen, Wang-Zhong; Chen, Wen-Hua; Xi, Bao-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2215
• a: 9.7728 ± 0.0014 Å
• b: 12.6178 ± 0.0019 Å
• c: 15.5 ± 0.002 Å
• α: 94.803 ± 0.002°
• β: 96.38 ± 0.002°
• γ: 91.035 ± 0.002°
• Cell volume: 1892.1 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes