Information card for entry 4127051

Structure parameters

• Formula: C20 H20 N2 O S
• Calculated formula: C20 H20 N2 O S
• SMILES: s1c(nc2c1cccc2)[C@H](C(=O)N(C)C)[C@H](c1ccccc1)C=C
• Title of publication: Stereodivergent Allylation of Azaaryl Acetamides and Acetates by Synergistic Iridium and Copper Catalysis.
• Authors of publication: Jiang, Xingyu; Boehm, Philip; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 6.3339 ± 0.0005 Å
• b: 8.7346 ± 0.0007 Å
• c: 31.364 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1735.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No