Information card for entry 7158562

Structure parameters

• Chemical name: (+)-4b
• Formula: C31 H22 N2 O2
• Calculated formula: C31 H22 N2 O2
• SMILES: O=c1n(c(c2ccccc2)cc(c2ccccc2)c1)c1c(OCc2ccc(cc2)C#N)cccc1
• 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: 9.3537 ± 0.0003 Å
• b: 12.1471 ± 0.0004 Å
• c: 11.0218 ± 0.0003 Å
• α: 90°
• β: 104.661 ± 0.003°
• γ: 90°
• Cell volume: 1211.53 ± 0.07 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9451
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No