Information card for entry 2228607

Structure parameters

• Chemical name: Diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate
• Formula: C18 H22 N2 O7
• Calculated formula: C18 H22 N2 O7
• SMILES: O=C([C@H]1[C@H](NC(C(=O)OCC)(C(=O)OCC)C1)c1ccccc1N(=O)=O)C
• Title of publication: Diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate
• Authors of publication: He, Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3205
• a: 10.687 ± 0.005 Å
• b: 7.76 ± 0.005 Å
• c: 12.03 ± 0.005 Å
• α: 90°
• β: 97.455 ± 0.005°
• γ: 90°
• Cell volume: 989.2 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes