Information card for entry 4126225

Structure parameters

• Formula: C20 H27 N O6
• Calculated formula: C20 H27 N O6
• SMILES: O[C@@]1(ON=C([C@@H]1CC(=O)OC(C)(C)C)c1ccccc1)C(=O)OC(C)(C)C
• 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: 10.6716 ± 0.00019 Å
• b: 11.1383 ± 0.0002 Å
• c: 34.5954 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4112.13 ± 0.13 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0351
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No