Information card for entry 4126099

Structure parameters

• Formula: C27 H34 B N O2
• Calculated formula: C27 H34 B N O2
• SMILES: [C@@]1([C@H](c2ccccc2N1C)[C@@H]1C=CCCC1)(c1ccccc1)B1OC(C(C)(C)O1)(C)C.[C@]1([C@@H](c2ccccc2N1C)[C@H]1C=CCCC1)(c1ccccc1)B1OC(C(C)(C)O1)(C)C
• Title of publication: Palladium Catalyzed Asymmetric Three-Component Coupling of Boronic Esters, Indoles, and Allylic Acetates.
• Authors of publication: Panda, Santanu; Ready, Joseph M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 17
• Pages of publication: 6038 - 6041
• a: 9.5214 ± 0.0014 Å
• b: 10.1954 ± 0.0018 Å
• c: 12.8363 ± 0.0017 Å
• α: 100.977 ± 0.004°
• β: 110.01 ± 0.014°
• γ: 90.035 ± 0.006°
• Cell volume: 1146.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No