Information card for entry 2226402

Structure parameters

• Chemical name: 4-[(3,4-Dimethoxybenzylidene)amino]-1,5-dimethyl-2-phenyl- 1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C20 H21 N3 O3
• Calculated formula: C20 H21 N3 O3
• SMILES: O=C1N(N(C(=C1/N=C/c1cc(OC)c(OC)cc1)C)C)c1ccccc1
• Title of publication: 4-[(3,4-Dimethoxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Asiri, Abdullah M.; Khan, Salman A.; Tan, Kong Wai; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1732
• a: 12.5584 ± 0.0008 Å
• b: 10.4752 ± 0.0007 Å
• c: 14.6002 ± 0.0009 Å
• α: 90°
• β: 109.039 ± 0.001°
• γ: 90°
• Cell volume: 1815.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes