Information card for entry 1514294

Structure parameters

• Formula: C19 H22 F3 N O2 S
• Calculated formula: C19 H22 F3 N O2 S
• SMILES: S(N[C@H]([C@](O)(c1ccccc1)C(F)(F)F)c1ccccc1)(C(C)(C)C)=O
• Title of publication: Convergent, asymmetric synthesis of vicinal amino alcohols via Rh-catalyzed addition of α-amido trifluoroborates to carbonyls
• Authors of publication: Buesking, Andrew W.; Ellman, Jonathan A.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1983
• a: 5.7359 ± 0.0002 Å
• b: 17.005 ± 0.0004 Å
• c: 9.7453 ± 0.0007 Å
• α: 90°
• β: 102.621 ± 0.007°
• γ: 90°
• Cell volume: 927.58 ± 0.08 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No