Information card for entry 4034947

Structure parameters

• Formula: C20 H26 N2 O3 S
• Calculated formula: C20 H26 N2 O3 S
• SMILES: S(=O)(=O)(N[C@H]1C[C@@H](Nc2ccc(OC)cc2)CCC1)c1ccc(cc1)C
• 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: 9.4315 ± 0.0002 Å
• b: 9.5202 ± 0.0002 Å
• c: 21.4109 ± 0.0006 Å
• α: 90°
• β: 98.443 ± 0.003°
• γ: 90°
• Cell volume: 1901.64 ± 0.08 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No