Information card for entry 4515469

Structure parameters

• Formula: C17 H14 Br N O4
• Calculated formula: C17 H14 Br N O4
• SMILES: Brc1ccc(NC(=O)Oc2ccccc2[C@H]2CC(=O)OC2)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: 22.7393 ± 0.0008 Å
• b: 5.2121 ± 0.0001 Å
• c: 14.2943 ± 0.0004 Å
• α: 90°
• β: 93.045 ± 0.003°
• γ: 90°
• Cell volume: 1691.76 ± 0.08 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No