Information card for entry 4133998

Structure parameters

• Formula: C28 H29 N O2
• Calculated formula: C28 H29 N O2
• SMILES: O([C@@H](c1c(c2nccc3ccccc23)c2ccccc2c(OC)c1)C)C1CCCCC1
• Title of publication: Ir-Catalyzed Atroposelective Desymmetrization of Heterobiaryls: Hydroarylation of Vinyl Ethers and Bicycloalkenes.
• Authors of publication: Romero-Arenas, Antonio; Hornillos, Valentín; Iglesias-Sigüenza, Javier; Fernández, Rosario; López-Serrano, Joaquín; Ros, Abel; Lassaletta, José M
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 8.2839 ± 0.0012 Å
• b: 15.462 ± 0.002 Å
• c: 17.793 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2279 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No