Information card for entry 4134796

Structure parameters

• Formula: C29.5 H29 N5 O10 S
• Calculated formula: C29.5 H29 N5 O10 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: 8.9495 ± 0.0003 Å
• b: 9.6147 ± 0.0003 Å
• c: 18.2756 ± 0.0005 Å
• α: 81.734 ± 0.002°
• β: 86.081 ± 0.002°
• γ: 75.2 ± 0.003°
• Cell volume: 1503.77 ± 0.08 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No