Information card for entry 2218153

Structure parameters

• Chemical name: 1-(4-Isopropylphenyl)-5-(4-methoxyphenyl)pyrazolidin-3-one
• Formula: C19 H22 N2 O2
• Calculated formula: C19 H22 N2 O2
• SMILES: O=C1NN(c2ccc(C(C)C)cc2)C(C1)c1ccc(OC)cc1
• Title of publication: 1-(4-Isopropylphenyl)-5-(4-methoxyphenyl)pyrazolidin-3-one
• Authors of publication: Jia, Hong-Sheng; Li, Yu-Feng; Liu, Yuan-Yuan; Liu, Shan; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o855
• a: 14.737 ± 0.003 Å
• b: 7.149 ± 0.0014 Å
• c: 17.493 ± 0.004 Å
• α: 90°
• β: 112.03 ± 0.03°
• γ: 90°
• Cell volume: 1708.4 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.1385
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes