Information card for entry 2231147

Structure parameters

• Chemical name: (2<i>Z</i>)-3-(4-Chloroanilino)-1-(5-hydroxy-3- methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)but-2-en-1-one
• Formula: C20 H18 Cl N3 O2
• Calculated formula: C20 H18 Cl N3 O2
• SMILES: Clc1ccc(N/C(=C\C(=O)c2c(nn(c3ccccc3)c2O)C)C)cc1
• Title of publication: (2<i>Z</i>)-3-(4-Chloroanilino)-1-(5-hydroxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)but-2-en-1-one
• Authors of publication: Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Alamry, Khalid A.; 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: 8
• Pages of publication: o2157
• a: 10.7782 ± 0.0003 Å
• b: 12.6349 ± 0.0004 Å
• c: 12.9071 ± 0.0004 Å
• α: 90°
• β: 100.956 ± 0.003°
• γ: 90°
• Cell volume: 1725.67 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes