Information card for entry 7158563

Structure parameters

• Chemical name: 4m (racemate)
• Formula: C66 H24 N2 O3
• Calculated formula: C33 H24 N2 O3
• SMILES: O=c1n(c2c(OCc3ccc(cc3)C#N)cccc2)c(cc(c1C(=O)C)c1ccccc1)c1ccccc1
• 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: 14.7596 ± 0.000014 Å
• b: 9.835999 ± 0.00001 Å
• c: 17.417799 ± 0.000014 Å
• α: 90°
• β: 94.472 ± 0.0018°
• γ: 90°
• Cell volume: 2520.94 ± 0.007 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections: 0.1384
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9581
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No