Information card for entry 4031143

Structure parameters

• Formula: C25 H32 N4 O10 S
• Calculated formula: C25 H32 N4 O10 S
• SMILES: S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[NH+]1(Cc2ccccc2)[C@@H]([C@@]2(O[C@]2(C)[C@H](CC)[C@H]1CC)C)C.S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[NH+]1(Cc2ccccc2)[C@H]([C@]2(O[C@@]2(C)[C@@H](CC)[C@@H]1CC)C)C
• Title of publication: Regio- and Diastereoselective Synthesis of Highly Substituted, Oxygenated Piperidines from Tetrahydropyridines.
• Authors of publication: Chen, Shuming; Mercado, Brandon Q.; Bergman, Robert G.; Ellman, Jonathan A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 13
• Pages of publication: 6660 - 6668
• a: 10.2479 ± 0.0002 Å
• b: 12.9727 ± 0.0002 Å
• c: 20.7998 ± 0.0015 Å
• α: 90°
• β: 92.979 ± 0.007°
• γ: 90°
• Cell volume: 2761.4 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No