Information card for entry 4515466

Structure parameters

• Formula: C18 H14 F3 N O4
• Calculated formula: C18 H14 F3 N O4
• 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: 11.8498 ± 0.0001 Å
• b: 9.5906 ± 0.0001 Å
• c: 14.708 ± 0.0002 Å
• α: 90°
• β: 96.008 ± 0.001°
• γ: 90°
• Cell volume: 1662.33 ± 0.03 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No