Information card for entry 4126368

Structure parameters

• Formula: C16 H21 N O4
• Calculated formula: C16 H21 N O4
• SMILES: [C@H]1(NC(=O)[C@@H]([C@H]1CC(=O)OC(C)(C)C)O)c1ccccc1
• Title of publication: Catalytic Enantioselective [3 + 2] Cycloaddition of α-Keto Ester Enolates and Nitrile Oxides.
• Authors of publication: Bartlett, Samuel L.; Sohtome, Yoshihiro; Hashizume, Daisuke; White, Peter S.; Sawamura, Miki; Johnson, Jeffrey S.; Sodeoka, Mikiko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 25
• Pages of publication: 8661 - 8666
• a: 6.0729 ± 0.0003 Å
• b: 8.3117 ± 0.0005 Å
• c: 30.5846 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1543.79 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No