Information card for entry 2233999

Structure parameters

• Chemical name: (2<i>Z</i>)-3-(3-Bromoanilino)-1-(5-hydroxy-3-methyl-1-phenyl-1<i>H</i>- pyrazol-4-yl)but-2-en-1-one
• Formula: C20 H18 Br N3 O2
• Calculated formula: C20 H18 Br N3 O2
• SMILES: Brc1cccc(N/C(=C\C(=O)c2c(O)n(nc2C)c2ccccc2)C)c1
• Title of publication: (2<i>Z</i>)-3-(3-Bromoanilino)-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.; Faidallah, Hassan M.; 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: o813
• a: 8.7065 ± 0.0005 Å
• b: 11.7982 ± 0.0008 Å
• c: 17.5954 ± 0.0012 Å
• α: 90°
• β: 101.536 ± 0.006°
• γ: 90°
• Cell volume: 1770.9 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes