Information card for entry 4031139

Structure parameters

• Formula: C33 H43 N4 O11 S
• Calculated formula: C33 H43 N4 O11 S
• SMILES: S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[NH+]1([C@H]([C@@H]([C@@](OC)([C@](O)([C@@H]1C)C)C)CC)CC)Cc1ccccc1.c1ccccc1C.S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[NH+]1([C@@H]([C@H]([C@](OC)([C@@](O)([C@H]1C)C)C)CC)CC)Cc1ccccc1.c1ccccc1C
• 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: 9.6603 ± 0.0004 Å
• b: 13.1438 ± 0.0004 Å
• c: 15.3603 ± 0.001 Å
• α: 68.361 ± 0.005°
• β: 83.034 ± 0.006°
• γ: 77.125 ± 0.005°
• Cell volume: 1765.67 ± 0.16 ų
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.2044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.7193
• Diffraction radiation wavelength: 0.71075 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No