Information card for entry 1545762

Structure parameters

• Formula: C25 H32 B N O6
• Calculated formula: C25 H32 B N O6
• SMILES: O(c1cc2C[C@H]([C@@H](N(c2cc1)C(=O)OC)c1ccc(OC)cc1)B1OC(C(O1)(C)C)(C)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: 11.0936 ± 0.0003 Å
• b: 14.6662 ± 0.0002 Å
• c: 14.75 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2399.84 ± 0.08 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: 0.0394
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No