Information card for entry 4031141

Structure parameters

• Formula: C25 H32 N4 O10 S
• Calculated formula: C25 H32 N4 O10 S
• 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: 11.3485 ± 0.0002 Å
• b: 12.9448 ± 0.0002 Å
• c: 18.7575 ± 0.0013 Å
• α: 90°
• β: 94.659 ± 0.007°
• γ: 90°
• Cell volume: 2746.4 ± 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: 0.0778
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No