Information card for entry 4034946

Structure parameters

• Formula: C20 H26 N2 O3 S
• Calculated formula: C20 H26 N2 O3 S
• Title of publication: Divergent Stereoselectivity in Phosphothreonine (pThr)-Catalyzed Reductive Aminations of 3-Amidocyclohexanones.
• Authors of publication: Shugrue, Christopher R.; Featherston, Aaron L.; Lackner, Rachel M.; Lin, Angela; Miller, Scott J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4491 - 4504
• a: 10.023 ± 0.0003 Å
• b: 10.6673 ± 0.0003 Å
• c: 19.6393 ± 0.0006 Å
• α: 92.89 ± 0.002°
• β: 93.94 ± 0.002°
• γ: 110.439 ± 0.003°
• Cell volume: 1956.73 ± 0.11 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: 0.071
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No