Information card for entry 4132800

Structure parameters

• Formula: C28 H38 B N O2
• Calculated formula: C28 H38 B N O2
• SMILES: [C@]1([C@@](c2ccccc2N1CCC)(CC=C)C)(Cc1ccccc1)B1OC(C(C)(C)O1)(C)C.[C@@]1([C@](c2ccccc2N1CCC)(CC=C)C)(Cc1ccccc1)B1OC(C(C)(C)O1)(C)C
• 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: 18.2222 ± 0.0016 Å
• b: 17.2648 ± 0.0015 Å
• c: 16.207 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5098.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No