Information card for entry 7127118

Structure parameters

• Formula: C20 H21 N O2
• Calculated formula: C20 H21 N O2
• SMILES: O(N1C(=O)c2c([C@@](c3ccccc3)([C@@H]1CC=C)C)cccc2)C
• 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: 7.8485 ± 0.0001 Å
• b: 12.7347 ± 0.0002 Å
• c: 9.0832 ± 0.0001 Å
• α: 90°
• β: 90.438 ± 0.001°
• γ: 90°
• Cell volume: 907.82 ± 0.02 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: 0.039
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No