Information card for entry 2230753

Structure parameters

• Chemical name: 1,5-Dimethyl-4-(1-methyl-3-oxo-3-phenylprop-1-enylamino)-2-phenyl-1<i>H</i>- pyrazol-3(2<i>H</i>)-one
• Formula: C21 H21 N3 O2
• Calculated formula: C21 H21 N3 O2
• SMILES: O=C1N(N(C(=C1NC(C)=CC(=O)c1ccccc1)C)C)c1ccccc1
• Title of publication: 1,5-Dimethyl-4-(1-methyl-3-oxo-3-phenylprop-1-enylamino)-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Zhu, Hualing; Wang, Zhan; Ren, Junjie; Zhang, Miao; Xu, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1640
• a: 9.9418 ± 0.0012 Å
• b: 18.456 ± 0.003 Å
• c: 10.1151 ± 0.0014 Å
• α: 90°
• β: 104.361 ± 0.002°
• γ: 90°
• Cell volume: 1798 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes