Information card for entry 4031142

Structure parameters

• Formula: C32 H42 N4 O11 S
• Calculated formula: C32 H42 N4 O11 S
• SMILES: S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[NH+]1(Cc2ccccc2)[C@H](C)[C@@](O)(C)[C@](O)(C)[C@H](CC)[C@H]1CC.Cc1ccccc1.S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[NH+]1(Cc2ccccc2)[C@@H](C)[C@](O)(C)[C@@](O)(C)[C@@H](CC)[C@@H]1CC.Cc1ccccc1
• 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: 9.2452 ± 0.0009 Å
• b: 13.4235 ± 0.0013 Å
• c: 13.8572 ± 0.0013 Å
• α: 90.827 ± 0.006°
• β: 92.071 ± 0.007°
• γ: 103.914 ± 0.007°
• Cell volume: 1667.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No