Information card for entry 4134795

Structure parameters

• Formula: C29 H31 N5 O9 S
• Calculated formula: C29 H31 N5 O9 S
• Title of publication: Highly Diastereoselective Functionalization of Piperidines by Photoredox Catalyzed α-Amino C-H Arylation and Epimerization.
• Authors of publication: Walker, Morgan M.; Koronkiewicz, Brian; Chen, Shuming; Houk, K. N.; Mayer, James M.; Ellman, Jonathan A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 8.2796 ± 0.0003 Å
• b: 32.4638 ± 0.0007 Å
• c: 24.8002 ± 0.0007 Å
• α: 90°
• β: 98.611 ± 0.003°
• γ: 90°
• Cell volume: 6590.8 ± 0.3 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: 0.1007
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No