Information card for entry 2235331

Structure parameters

• Chemical name: (4<i>Z</i>)-4-[(2-Chloroanilino)(phenyl)methylidene]-3-methyl-1-phenyl- 1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Formula: C23 H18 Cl N3 O
• Calculated formula: C23 H18 Cl N3 O
• SMILES: c1(ccccc1)N1C(=O)/C(C(=N1)C)=C(\Nc1ccccc1Cl)c1ccccc1
• Title of publication: (4<i>Z</i>)-4-[(2-Chloroanilino)(phenyl)methylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Authors of publication: Xu, Li-Ying; Li, Ning; Li, Jia-Min; Zhang, Heng-Qiang; Sun, Zhen-Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1843
• a: 9.0425 ± 0.0003 Å
• b: 18.518 ± 0.0007 Å
• c: 11.1983 ± 0.0004 Å
• α: 90°
• β: 90.423 ± 0.001°
• γ: 90°
• Cell volume: 1875.09 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes