Information card for entry 1511932

Structure parameters

• Formula: C21 H24 N2 O6 S
• Calculated formula: C21 H24 N2 O6 S
• SMILES: S(=O)(=O)(N1[C@@H](C[C@@H](N(=O)=O)[C@@H]1c1ccccc1)CC(=O)OCC)c1ccc(cc1)C
• Title of publication: A Highly Diastereoselective and Enantioselective Synthesis of Polysubstituted Pyrrolidines via an Organocatalytic Dynamic Kinetic Resolution Cascade.
• Authors of publication: Cheng, Tao; Meng, Sixuan; Huang, Yong
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1958 - 1961
• a: 7.7284 ± 0.0001 Å
• b: 13.4661 ± 0.0003 Å
• c: 20.7179 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2156.14 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0385
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No