Information card for entry 1558174

Structure parameters

• Formula: C18 H18 N2 O2 S
• Calculated formula: C18 H18 N2 O2 S
• SMILES: S(c1ccc(cc1)/C=C/C(=O)N1c2nc(OC)ccc2CC1)C
• 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: 6.6095 ± 0.0001 Å
• b: 17.787 ± 0.0002 Å
• c: 14.0522 ± 0.0001 Å
• α: 90°
• β: 103.1 ± 0.001°
• γ: 90°
• Cell volume: 1609.03 ± 0.03 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 5
• 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: 0.0667
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No