Information card for entry 1566739

Structure parameters

• Formula: C17 H15 N O2
• Calculated formula: C17 H15 N O2
• SMILES: C1(=O)OC[C@@H]2c3ccccc3C[C@@H](c3ccccc3)N12
• Title of publication: Iridium-catalyzed asymmetric trans-selective hydrogenation of 1,3-disubstituted isoquinolines
• Authors of publication: Kim, Alexia N.; Ngamnithiporn, Aurapat; Bartberger, Michael D.; Stoltz, Brian M.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3227 - 3232
• a: 6.562 ± 0.0008 Å
• b: 14.232 ± 0.0017 Å
• c: 14.4563 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1350.1 ± 0.3 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: 0.0317
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No