Information card for entry 2212259

Structure parameters

• Chemical name: (E)-4-(5-Bromo-2-hydroxybenzylideneamino)-1,5-dimethyl-2-phenyl- 1H-pyrazol-3(2H)-one
• Formula: C18 H16 Br N3 O2
• Calculated formula: C18 H16 Br N3 O2
• SMILES: Brc1cc(c(cc1)O)/C=N/C1=C(C)N(C)N(C1=O)c1ccccc1
• Title of publication: (<i>E</i>)-4-(5-Bromo-2-hydroxybenzylideneamino)-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Guo-Bing Yan; Ming-Hua Yang; Liang-Gui Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o780 - o781
• a: 12.1187 ± 0.0005 Å
• b: 7.0788 ± 0.0003 Å
• c: 20.325 ± 0.0009 Å
• α: 90°
• β: 104.458 ± 0.001°
• γ: 90°
• Cell volume: 1688.38 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes