Information card for entry 2214316

Structure parameters

• Chemical name: 1-Acetyl-5-(4-fluorophenyl)-3-(4-nitrophenyl)-2-pyrazoline
• Formula: C17 H14 F N3 O3
• Calculated formula: C17 H14 F N3 O3
• SMILES: c1cc(ccc1C1CC(c2cccc(c2)N(=O)=O)=NN1C(=O)C)F
• Title of publication: 1-Acetyl-5-(4-fluorophenyl)-3-(4-nitrophenyl)-2-pyrazoline
• Authors of publication: Huan-Mei Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3179 - o3179
• a: 5.7992 ± 0.0011 Å
• b: 16.661 ± 0.003 Å
• c: 16.056 ± 0.003 Å
• α: 90°
• β: 99.387 ± 0.002°
• γ: 90°
• Cell volume: 1530.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes