Information card for entry 1558176

Structure parameters

• Formula: C80 H87 Cu F6 N3 O5 P3
• Calculated formula: C80 H87 Cu F6 N3 O5 P3
• SMILES: [Cu]12([P](c3cc(cc(c3)C)C)(c3c(c4c([P]1(c1cc(C)cc(c1)C)c1cc(cc(c1)C)C)ccc1c4cccc1)c1ccccc1cc3)c1cc(cc(c1)C)C)[O]=C(/C=C/c1ncccc1)N1c3[n]2c(OC)ccc3CC1.[P](F)(F)(F)(F)(F)[F-].O1CCCC1.O1CCCC1.C1CCCO1
• Title of publication: Introduction of a 7-aza-6-MeO-indoline auxiliary in Lewis-acid/photoredox cooperative catalysis: highly enantioselective aminomethylation of α,β-unsaturated amides
• Authors of publication: Pagire, Santosh K.; Kumagai, Naoya; Shibasaki, Masakatsu
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 5168 - 5174
• a: 21.7889 ± 0.0004 Å
• b: 16.4491 ± 0.0004 Å
• c: 24.0629 ± 0.0005 Å
• α: 90°
• β: 106.505 ± 0.002°
• γ: 90°
• Cell volume: 8269 ± 0.3 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.2118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No