Information card for entry 7158561

Structure parameters

• Chemical name: 4j (racemate)
• Formula: C32 H27 N O2
• Calculated formula: C32 H27 N O2
• SMILES: O=c1n(c2c(OCc3ccccc3)cccc2)c(c2ccccc2)cc(c1CC)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: 21.811899 ± 0.000014 Å
• b: 9.8405 ± 0.00001 Å
• c: 23.848099 ± 0.000014 Å
• α: 90°
• β: 101.347 ± 0.0018°
• γ: 90°
• Cell volume: 5018.7 ± 0.03 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.11
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8816
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No