Information card for entry 2208102

Structure parameters

• Chemical name: 4-{[(1E)-(3,5-Dichloro-2-hydroxyphenyl)methylene]amino}-1,5-dimethyl- 2-phenyl-3H-pyrazol-3(2H)-one
• Formula: C18 H15 Cl2 N3 O2
• Calculated formula: C18 H15 Cl2 N3 O2
• SMILES: Clc1cc(c(O)c(Cl)c1)/C=N/C1=C(N(N(C1=O)c1ccccc1)C)C
• Title of publication: 4-{[(1<i>E</i>)-(3,5-Dichloro-2-hydroxyphenyl)methylene]amino}-1,5-dimethyl-2-phenyl-3<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Ding-Ben Chen; Ling Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o757 - o758
• a: 7.0146 ± 0.0006 Å
• b: 8.0466 ± 0.0007 Å
• c: 30.51 ± 0.003 Å
• α: 90°
• β: 90.921 ± 0.002°
• γ: 90°
• Cell volume: 1721.9 ± 0.3 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: 0.0621
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes