Information card for entry 2226582

Structure parameters

• Chemical name: 4-{[(<i>E</i>)-(3,5-Dimethyl-1-phenyl-1<i>H</i>-pyrazol-4- yl)methylidene]amino}-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C23 H23 N5 O
• Calculated formula: C23 H23 N5 O
• SMILES: O=C1N(N(C(=C1/N=C/c1c(nn(c1C)c1ccccc1)C)C)C)c1ccccc1
• Title of publication: 4-{[(<i>E</i>)-(3,5-Dimethyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)methylidene]amino}-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Asiri, Abdullah M.; Khan, Salman A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1602 - o1603
• a: 15.2985 ± 0.0002 Å
• b: 7.6827 ± 0.0001 Å
• c: 19.6737 ± 0.0003 Å
• α: 90°
• β: 116.905 ± 0.001°
• γ: 90°
• Cell volume: 2062.03 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1323
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes