Information card for entry 4124755

Structure parameters

• Formula: C17 H17 N O3
• Calculated formula: C17 H17 N O3
• SMILES: O(c1cccc2N3C(C=Cc12)=C(C[C@@H]3C=C)C(=O)OC)C
• Title of publication: Iridium-Catalyzed Intramolecular Asymmetric Allylic Dearomatization Reaction of Pyridines, Pyrazines, Quinolines, and Isoquinolines.
• Authors of publication: Yang, Ze-Peng; Wu, Qing-Feng; Shao, Wen; You, Shu-Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 50
• Pages of publication: 15899 - 15906
• a: 6.4071 ± 0.0001 Å
• b: 14.3158 ± 0.0002 Å
• c: 15.2126 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1395.34 ± 0.03 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0311
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No