Information card for entry 7155866

Structure parameters

• Chemical name: (R,R)-3-(2-methylpropane-2-sulfinylamino)-2,2-dimethyl-3-phenylpropanoic acid
• Formula: C15 H23 N O3 S
• Calculated formula: C15 H23 N O3 S
• SMILES: S(=O)(N[C@@H](C(C(=O)O)(C)C)c1ccccc1)C(C)(C)C
• Title of publication: Stereodivergent Mannich reaction of bis(trimethylsilyl)ketene acetals with N-tert-butanesulfinyl imines by Lewis acid or Lewis base activation, a one-pot protocol to obtain chiral β-amino acids
• Authors of publication: Cantú-Reyes, Margarita; Alvarado-Beltrán, Isabel; Ballinas-Indilí, Ricardo; Álvarez-Toledano, Cecilio; Hernández-Rodríguez, Marcos
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 18.7982 ± 0.0016 Å
• b: 6.0423 ± 0.0005 Å
• c: 14.304 ± 0.0012 Å
• α: 90°
• β: 101.908 ± 0.004°
• γ: 90°
• Cell volume: 1589.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No