Information card for entry 4515468

Structure parameters

• Formula: C60 H79 N6 O15 P
• Calculated formula: C60 H79 N6 O15 P
• SMILES: [P@](=O)(O[C@@H]([C@H](NC(=O)OCC1c2ccccc2c2ccccc12)C(=O)N1[C@@H](C(=O)NC2(C(=O)N[C@H](C(=O)N[C@@H](C(=O)N(C)C)Cc3ccccc3)CC(C)C)CC2)CCC1)C)(O)OCc1ccccc1.O1CCOCC1.O1CCOCC1
• 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: 9.8665 ± 0.0007 Å
• b: 19.0145 ± 0.0013 Å
• c: 31.36 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5883.3 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No