Information card for entry 2218855

Structure parameters

• Chemical name: 1-Acetyl-3-(4-chlorophenyl)-5-(4-fluorophenyl)-2-pyrazoline
• Formula: C17 H14 Cl F N2 O
• Calculated formula: C17 H14 Cl F N2 O
• SMILES: Clc1ccc(C2=NN(C(=O)C)C(C2)c2ccc(F)cc2)cc1
• Title of publication: 1-Acetyl-3-(4-chlorophenyl)-5-(4-fluorophenyl)-2-pyrazoline
• Authors of publication: Li, Jian; Xiao, Huai-Fen; Yang, Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1391
• a: 14.5425 ± 0.0019 Å
• b: 11.358 ± 0.0014 Å
• c: 9.6494 ± 0.0013 Å
• α: 90°
• β: 108.154 ± 0.002°
• γ: 90°
• Cell volume: 1514.5 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes