Information card for entry 2227056

Structure parameters

• Chemical name: Diethyl 1-(4-methylphenyl)-3-phenyl-5-oxopyrrolidine-2,2-dicarboxylate
• Formula: C23 H25 N O5
• Calculated formula: C23 H25 N O5
• SMILES: O=C1N(C(C(C1)c1ccccc1)(C(=O)OCC)C(=O)OCC)c1ccc(cc1)C
• Title of publication: Diethyl 1-(4-methylphenyl)-3-phenyl-5-oxopyrrolidine-2,2-dicarboxylate
• Authors of publication: Ray, Jayanta Kumar; Barman, Gopa; Canle L., M.; Fernández P., M. I.; Santaballa, J. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2104 - o2105
• a: 9.4905 ± 0.0002 Å
• b: 10.6167 ± 0.0002 Å
• c: 10.8198 ± 0.0002 Å
• α: 93.014 ± 0.001°
• β: 95.167 ± 0.001°
• γ: 110.537 ± 0.001°
• Cell volume: 1012.6 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0344
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes