Information card for entry 7118347

Structure parameters

• Chemical name: dimethyl (3S,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine- 2,2-dicarboxylate
• Formula: C17 H23 N O6
• Calculated formula: C17 H23 N O6
• SMILES: C1([C@@H](C[C@H](C)N1)c1c(cccc1OC)OC)(C(=O)OC)C(=O)OC
• Title of publication: Organocatalytic enantio- and diastereoselective synthesis of 3,5-disubstituted prolines.
• Authors of publication: Riaño, Iker; Díaz, Estibaliz; Uria, Uxue; Reyes, Efraím; Carrillo, Luisa; Vicario, Jose L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2330 - 2333
• a: 9.223 ± 0.0001 Å
• b: 7.1694 ± 0.0001 Å
• c: 13.3259 ± 0.0001 Å
• α: 90°
• β: 92.731 ± 0.001°
• γ: 90°
• Cell volume: 880.153 ± 0.017 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0297
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No