Information card for entry 2231504

Structure parameters

• Chemical name: (2<i>Z</i>)-1-(5-Hydroxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)- 3-(4-methoxyanilino)but-2-en-1-one
• Formula: C21 H21 N3 O3
• Calculated formula: C21 H21 N3 O3
• SMILES: Oc1n(nc(c1C(/C=C(\Nc1ccc(OC)cc1)C)=O)C)c1ccccc1
• Title of publication: (2<i>Z</i>)-1-(5-Hydroxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-3-(4-methoxyanilino)but-2-en-1-one
• Authors of publication: Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Faidallah, Hassan M.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2353
• a: 9.5717 ± 0.0003 Å
• b: 16.9516 ± 0.0006 Å
• c: 11.3143 ± 0.0004 Å
• α: 90°
• β: 104.946 ± 0.004°
• γ: 90°
• Cell volume: 1773.7 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes