Information card for entry 2236019

Structure parameters

• Chemical name: 2,2-Diethyl 3,4-dimethyl 5-(4-cyanophenyl)pyrrolidine-2,2,3,4-tetracarboxylate
• Formula: C21 H24 N2 O8
• Calculated formula: C21 H24 N2 O8
• SMILES: O(C(=O)[C@@H]1[C@@H](NC([C@H]1C(=O)OC)(C(=O)OCC)C(=O)OCC)c1ccc(cc1)C#N)C
• Title of publication: 2,2-Diethyl 3,4-dimethyl 5-(4-cyanophenyl)pyrrolidine-2,2,3,4-tetracarboxylate
• Authors of publication: He, Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2363
• a: 8.472 ± 0.0002 Å
• b: 10.3043 ± 0.0002 Å
• c: 25.8774 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2259.05 ± 0.08 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes