Information card for entry 2210494

Structure parameters

• Chemical name: 4-(3-Bromo-5-chloro-2-hydroxybenzylideneamino)-1,5-dimethyl-2-phenyl- 1H-pyrazol-3(2H)-one
• Formula: C18 H15 Br Cl N3 O2
• Calculated formula: C18 H15 Br Cl N3 O2
• SMILES: Brc1cc(cc(c1O)/C=N/C1C(=O)N(c2ccccc2)N(C=1C)C)Cl
• Title of publication: 4-(3-Bromo-5-chloro-2-hydroxybenzylideneamino)-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Zhang, Xin-Li; Li, Zong-Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4396 - o4397
• a: 7.055 ± 0.002 Å
• b: 8.058 ± 0.003 Å
• c: 30.691 ± 0.01 Å
• α: 90°
• β: 91.716 ± 0.004°
• γ: 90°
• Cell volume: 1744 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes