Information card for entry 2015518

Structure parameters

• Chemical name: 4-(4-Chlorobenzylideneamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
• Formula: C18 H16 Cl N3 O
• Calculated formula: C18 H16 Cl N3 O
• SMILES: Clc1ccc(cc1)/C=N/c1c(n(n(c1=O)c1ccccc1)C)C
• Title of publication: 4-(4-Chlorobenzylideneamino)-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one and 4-(2-chlorobenzylideneamino)-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Sun, Yu-Xi; Zhang, Ran; Jin, Qing-Mai; Zhi, Xi-Jing; Lü, Xiao-Ming
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o467 - o469
• a: 6.971 ± 0.001 Å
• b: 17.508 ± 0.001 Å
• c: 26.905 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3283.7 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No