Information card for entry 2201858

Structure parameters

• Chemical name: 4-{[3,4-Dihydro-5-methyl-3-oxo-2-phenyl-2H-pyrazol-4- ylidene](phenyl)methylamino}-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
• Formula: C28 H25 N5 O2
• Calculated formula: C28 H25 N5 O2
• SMILES: N1(N=C(C(C1=O)=C(NC1C(=O)N(N(C=1C)C)c1ccccc1)c1ccccc1)C)c1ccccc1
• Title of publication: 4-{[3,4-Dihydro-5-methyl-3-oxo-2-phenyl-2<i>H</i>-pyrazol-4-ylidene](phenyl)methylamino}-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Jin-Ling Wang; Yun Yang; Xin Zhang; Fang-Ming Miao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o430 - o432
• a: 6.986 ± 0.003 Å
• b: 27.904 ± 0.011 Å
• c: 12.804 ± 0.005 Å
• α: 90°
• β: 104.127 ± 0.008°
• γ: 90°
• Cell volume: 2420.5 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1631
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes