Information card for entry 2226463

Structure parameters

• Chemical name: 1,5-Dimethyl-4-{[1-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4- ylidene)ethyl]amino}-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C23 H23 N5 O2
• Calculated formula: C23 H23 N5 O2
• SMILES: O=C1N(N=C(C1=C(NC1=C(N(N(C1=O)c1ccccc1)C)C)C)C)c1ccccc1
• Title of publication: 1,5-Dimethyl-4-{[1-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)ethyl]amino}-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Zhu, Hualing; Shi, Jun; Wei, Zhen; Bai, Yanan; Bu, Luxia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1583
• a: 20.486 ± 0.004 Å
• b: 10.209 ± 0.002 Å
• c: 19.753 ± 0.004 Å
• α: 90°
• β: 102.76 ± 0.03°
• γ: 90°
• Cell volume: 4029.1 ± 1.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes