Information card for entry 4515471

Structure parameters

• Formula: C18 H17 N O4
• Calculated formula: C18 H17 N O4
• SMILES: O=C1CC(C1)c1ccccc1OC(=O)Nc1ccc(OC)cc1
• Title of publication: Phosphothreonine (pThr)-Based Multifunctional Peptide Catalysis for Asymmetric Baeyer-Villiger Oxidations of Cyclobutanones.
• Authors of publication: Featherston, Aaron L.; Shugrue, Christopher R.; Mercado, Brandon Q.; Miller, Scott J.
• Journal of publication: ACS catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 242 - 252
• a: 9.806 ± 0.0008 Å
• b: 14.9855 ± 0.0012 Å
• c: 21.2136 ± 0.0018 Å
• α: 89.141 ± 0.002°
• β: 86.664 ± 0.002°
• γ: 88.303 ± 0.002°
• Cell volume: 3110.4 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No