Information card for entry 2212332

Structure parameters

• Chemical name: 4-(1H-Indol-3-ylmethyleneamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
• Formula: C20 H18 N4 O
• Calculated formula: C20 H18 N4 O
• SMILES: O=C1N(N(C(=C1/N=C/c1c[nH]c2ccccc12)C)C)c1ccccc1
• Title of publication: 4-(1<i>H</i>-Indol-3-ylmethyleneamino)-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Zhou, Qing-Li; Jing, Zuo-Liang; Chen, Xin; Yu Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o418 - o419
• a: 6.857 ± 0.003 Å
• b: 15.729 ± 0.008 Å
• c: 16.436 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1772.7 ± 1.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes