Information card for entry 2203329

Structure parameters

• Chemical name: 5-(3,4-dimethoxyphenyl)-1-phenylpyrazolidin-3-one
• Formula: C17 H18 N2 O3
• Calculated formula: C17 H18 N2 O3
• SMILES: O=C1NN(C(C1)c1ccc(OC)c(OC)c1)c1ccccc1
• Title of publication: (±)-5-(3,4-Dimethoxyphenyl)-1-phenylpyrazolidin-3-one
• Authors of publication: Zhu, Hong-Jun; Ma, Ji; Wei, Chang-Mei; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o411 - o413
• a: 9.011 ± 0.002 Å
• b: 9.403 ± 0.002 Å
• c: 11.621 ± 0.002 Å
• α: 66.49 ± 0.03°
• β: 67.67 ± 0.03°
• γ: 62.05 ± 0.03°
• Cell volume: 774.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.2449
• Weighted residual factors for all reflections included in the refinement: 0.2753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No