Information card for entry 1545761

Structure parameters

• Formula: C27 H30 B N O4
• Calculated formula: C27 H30 B N O4
• SMILES: O1C(C)(C)C(OB1[C@@H]1Cc2ccccc2N(C(=O)OC)[C@H]1c1cccc2ccccc12)(C)C
• Title of publication: Kinetic Resolution of 2-Substituted 1,2-Dihydroquinolines via Asymmetric Cu-Catalyzed Borylation Reaction
• Authors of publication: Kong, Duanyang; Han, Suna; Wang, Rui; Li, Meina; Zi, Guofu; Hou, Gouhua
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 8.52078 ± 0.0001 Å
• b: 15.6118 ± 0.0002 Å
• c: 17.52 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2330.59 ± 0.05 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0324
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No