Information card for entry 4031140

Structure parameters

• Formula: C23 H28 N4 O10 S
• Calculated formula: C23 H28 N4 O10 S
• SMILES: [NH+]1([C@@H]([C@]2([C@](CC1)(C)O2)CC)CC)Cc1ccccc1.S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[NH+]1([C@H]([C@@]2([C@@](CC1)(C)O2)CC)CC)Cc1ccccc1.S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O
• 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: 13.0212 ± 0.0003 Å
• b: 9.6819 ± 0.0002 Å
• c: 39.807 ± 0.003 Å
• α: 90°
• β: 94.832 ± 0.007°
• γ: 90°
• Cell volume: 5000.6 ± 0.4 ų
• Cell temperature: 366 ± 2 K
• Ambient diffraction temperature: 366 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No