Information card for entry 7158559

Structure parameters

• Chemical name: 6
• Formula: C81 H66 F2 N4 O6
• Calculated formula: C81 H66 F2 N4 O6
• Title of publication: Atropselective synthesis of N-aryl pyridones via dynamic kinetic resolution enabled by non-covalent interactions
• Authors of publication: Sweet, Jamie S.; Wang, Ruichen; Manesiotis, Panagiotis; Dingwall, Paul; Knipe, Peter C.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 28.7071 ± 0.0004 Å
• b: 28.7071 ± 0.0004 Å
• c: 25.9528 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 18522.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No