Information card for entry 2221386

Structure parameters

• Chemical name: 1-(4-Fluorophenyl)-5-(4-methoxyphenyl)pyrazolidin-3-one
• Formula: C16 H15 F N2 O2
• Calculated formula: C16 H15 F N2 O2
• SMILES: O=C1NN(c2ccc(F)cc2)C(C1)c1ccc(OC)cc1
• Title of publication: 1-(4-Fluorophenyl)-5-(4-methoxyphenyl)pyrazolidin-3-one
• Authors of publication: Dai, Bao-Jiang; Liu, Yuan-Yuan; Xu, Qing-Bing; Hu, Jing; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o675
• a: 11.455 ± 0.002 Å
• b: 7.159 ± 0.0014 Å
• c: 18.136 ± 0.004 Å
• α: 90°
• β: 101.05 ± 0.03°
• γ: 90°
• Cell volume: 1459.7 ± 0.5 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: 0.083
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes