Information card for entry 4126464

Structure parameters

• Formula: C13 H17 N O3
• Calculated formula: C13 H17 N O3
• SMILES: O=C(NC(C(=O)O)C(C)(C)C)c1ccccc1
• 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: 10.3502 ± 0.0005 Å
• b: 12.3986 ± 0.0005 Å
• c: 10.665 ± 0.0005 Å
• α: 90°
• β: 114.106 ± 0.002°
• γ: 90°
• Cell volume: 1249.26 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No