Information card for entry 7127120

Structure parameters

• Formula: C17 H17 N O3
• Calculated formula: C17 H17 N O3
• SMILES: O[C@@H]1N(OC)C(=O)c2c([C@]1(c1ccccc1)C)cccc2
• Title of publication: Palladium(II)-catalyzed asymmetric C-H carbonylation to diverse isoquinoline derivatives bearing all-carbon quaternary stereocenters.
• Authors of publication: Li, Yan; Cheng, Xiu-Fen; Fei, Fan; Wu, Tian-Rui; Bian, Kang-Jie; Zhou, Xin; Wang, Xi-Sheng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 78
• Pages of publication: 11605 - 11608
• a: 7.3742 ± 0.0001 Å
• b: 8.5904 ± 0.0001 Å
• c: 12.0878 ± 0.0001 Å
• α: 90°
• β: 101.002 ± 0.001°
• γ: 90°
• Cell volume: 751.656 ± 0.015 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No