Information card for entry 4132799

Structure parameters

• Formula: C22 H23 N O
• Calculated formula: C22 H23 N O
• SMILES: [C@@]12(CC(=CC[C@@]1(c1ccccc1N2C)C)C(=O)C)c1ccccc1.[C@]12(CC(=CC[C@]1(c1ccccc1N2C)C)C(=O)C)c1ccccc1
• Title of publication: Tandem Allylation/1,2-Boronate Rearrangement for the Asymmetric Synthesis of Indolines with Adjacent Quaternary Stereocenters.
• Authors of publication: Panda, Santanu; Ready, Joseph M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 41
• Pages of publication: 13242 - 13252
• a: 7.9251 ± 0.0001 Å
• b: 28.218 ± 0.0004 Å
• c: 7.5682 ± 0.0001 Å
• α: 90°
• β: 95.489 ± 0.001°
• γ: 90°
• Cell volume: 1684.72 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0475
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No