Information card for entry 2226475

Structure parameters

• Chemical name: 4-[(<i>E</i>)-(2,4,5-Trimethoxybenzylidene)amino]-1,5-dimethyl-2-phenyl- 1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C21 H23 N3 O4
• Calculated formula: C21 H23 N3 O4
• SMILES: O=C1N(N(C(=C1/N=C/c1cc(OC)c(OC)cc1OC)C)C)c1ccccc1
• Title of publication: 4-[(<i>E</i>)-(2,4,5-Trimethoxybenzylidene)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: o1656 - o1657
• a: 21.0128 ± 0.001 Å
• b: 7.4242 ± 0.0004 Å
• c: 12.5194 ± 0.0006 Å
• α: 90°
• β: 98.675 ± 0.001°
• γ: 90°
• Cell volume: 1930.72 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0476
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes