Information card for entry 4126473

Structure parameters

• Formula: C11 H23 N O4 S
• Calculated formula: C11 H23 N O4 S
• SMILES: O=S(=O)(N[C@@H](CC(=O)O)C(C)(C)C)C(C)(C)C
• Title of publication: Sequential Ruthenium Catalysis for Olefin Isomerization and Oxidation: Application to the Synthesis of Unusual Amino Acids.
• Authors of publication: Liniger, Marc; Liu, Yiyang; Stoltz, Brian M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 10.4844 ± 0.0003 Å
• b: 11.3186 ± 0.0003 Å
• c: 12.8247 ± 0.0003 Å
• α: 90°
• β: 110.217 ± 0.001°
• γ: 90°
• Cell volume: 1428.13 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No