Information card for entry 2225809

Structure parameters

• Chemical name: (4<i>Z</i>)-4-[(Cyclopropylamino)(phenyl)methylene]-3-methyl-1-phenyl- 1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Formula: C20 H19 N3 O
• Calculated formula: C20 H19 N3 O
• SMILES: O=C1N(N=C(/C1=C(/NC1CC1)c1ccccc1)C)c1ccccc1
• Title of publication: (4<i>Z</i>)-4-[(Cyclopropylamino)(phenyl)methylene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Authors of publication: Xu, Hai-Zhen; Yang, Yan-Xia; Zhu, You-Quan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1123
• a: 8.979 ± 0.0018 Å
• b: 18.5 ± 0.004 Å
• c: 20.05 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3330.5 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes