Information card for entry 4133999

Structure parameters

• Formula: C24 H25 N O
• Calculated formula: C24 H25 N O
• SMILES: O(c1c2c(c(c3ncccc3C)c(c1)[C@H]1[C@@H]3CC[C@H](C1)C3)cccc2)C
• 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: 9.6828 ± 0.0004 Å
• b: 11.6682 ± 0.0005 Å
• c: 16.747 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1892.09 ± 0.14 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: 0.0394
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No