Information card for entry 4028758

Structure parameters

• Chemical name: (2R,4R,5S)-4-ethyl 2-methyl 5-[(S)-2,2-dimethyl-1,3-dioxolan-4-yl] -1-tosylpyrrolidine-2,4-dicarboxylate
• Formula: C21 H29 N O8 S
• Calculated formula: C21 H29 N O8 S
• SMILES: S(=O)(=O)(N1[C@H](C[C@H]([C@H]1[C@@H]1OC(OC1)(C)C)C(=O)OCC)C(=O)OC)c1ccc(C)cc1
• Title of publication: Chiral Iminoesters Derived fromd-Glyceraldehyde in [3 + 2] Cycloaddition Reactions. Asymmetric Synthesis of a Key Intermediate in the Synthesis of Neuramidinase Inhibitors
• Authors of publication: José A. Gálvez; María D. Díaz-de-Villegas; Miriam Alías; Ramón Badorrey
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11404 - 11413
• a: 8.27 ± 0.0012 Å
• b: 9.0465 ± 0.0019 Å
• c: 16.281 ± 0.003 Å
• α: 83.342 ± 0.017°
• β: 77.216 ± 0.014°
• γ: 87.954 ± 0.015°
• Cell volume: 1179.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.2437
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.232
• Weighted residual factors for all reflections included in the refinement: 0.3064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No