Information card for entry 4126471

Structure parameters

• Formula: C14 H20 N2 O6 S
• Calculated formula: C14 H20 N2 O6 S
• SMILES: S(=O)(=O)(N[C@H](C(C)(C)C)CC(=O)OC)c1ccc(N(=O)=O)cc1
• 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: 7.2061 ± 0.0003 Å
• b: 10.2681 ± 0.0005 Å
• c: 22.5477 ± 0.001 Å
• α: 90°
• β: 94.415 ± 0.002°
• γ: 90°
• Cell volume: 1663.42 ± 0.13 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: 0.0358
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No