Information card for entry 4135467

Structure parameters

• Formula: C22 H28 N4 O11 S
• Calculated formula: C22 H28 N4 O11 S
• SMILES: S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.O=C(OCC)C.[NH2+]1[C@@H]([C@H](CCC1)C)c1ccccc1.S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.O=C(OCC)C.[NH2+]1[C@H]([C@@H](CCC1)C)c1ccccc1
• Title of publication: General Light-Mediated, Highly Diastereoselective Piperidine Epimerization: From Most Accessible to Most Stable Stereoisomer
• Authors of publication: Shen, Zican; Walker, Morgan M.; Chen, Shuming; Parada, Giovanny A.; Chu, Duc M.; Dongbang, Sun; Mayer, James M.; Houk, K. N.; Ellman, Jonathan A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 7.953 ± 0.0001 Å
• b: 18.4696 ± 0.0002 Å
• c: 17.102 ± 0.0003 Å
• α: 90°
• β: 93.875 ± 0.001°
• γ: 90°
• Cell volume: 2506.35 ± 0.06 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No