Information card for entry 4126463

Structure parameters

• Formula: C8 H12 N2 O2
• Calculated formula: C8 H12 N2 O2
• SMILES: N12CCCCC(C)(NC1=O)C2=O
• 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: 7.5218 ± 0.0005 Å
• b: 12.0554 ± 0.0006 Å
• c: 18.3287 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1662.02 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No