Information card for entry 2211440

Structure parameters

• Chemical name: 1-Acetyl-5-(2,6-dichlorophenyl)-3-(2-naphthyl)-2-pyrazoline
• Formula: C21 H16 Cl2 N2 O
• Calculated formula: C21 H16 Cl2 N2 O
• SMILES: Clc1cccc(Cl)c1C1N(N=C(C1)c1cc2ccccc2cc1)C(=O)C
• Title of publication: 1-Acetyl-5-(2,6-dichlorophenyl)-3-(2-naphthyl)-2-pyrazoline
• Authors of publication: Lu, Zhi-Ke; Li, Shen; Huang, Peng-Mian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5830 - o5831
• a: 10.749 ± 0.002 Å
• b: 12.763 ± 0.003 Å
• c: 14.629 ± 0.003 Å
• α: 90°
• β: 110.798 ± 0.003°
• γ: 90°
• Cell volume: 1876.2 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes