Information card for entry 2233869

Structure parameters

• Chemical name: (2<i>Z</i>)-1-(5-Hydroxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)- 3-(4-methylanilino)but-2-en-1-one
• Formula: C21 H21 N3 O2
• Calculated formula: C21 H21 N3 O2
• SMILES: Oc1n(nc(c1C(/C=C(\Nc1ccc(cc1)C)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-methylanilino)but-2-en-1-one
• Authors of publication: Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o794
• a: 14.9041 ± 0.0008 Å
• b: 6.9222 ± 0.0004 Å
• c: 17.1921 ± 0.0008 Å
• α: 90°
• β: 96.19 ± 0.005°
• γ: 90°
• Cell volume: 1763.35 ± 0.16 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: 0.1134
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes