Information card for entry 1549538

Structure parameters

• Formula: C23 H33 B Br N O6
• Calculated formula: C23 H33 B Br N O6
• SMILES: B1([C@@H]2[C@@H](c3ccc(Br)cc3N2C(=O)OC(C)(C)C)C(=O)OC(C)C)OC(C(C)(C)O1)(C)C
• Title of publication: Synthesis of cyclic chiral α-amino boronates by copper-catalyzed asymmetric dearomative borylation of indoles.
• Authors of publication: Chen, Lili; Shen, Jun-Jian; Gao, Qian; Xu, Senmiao
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 26
• Pages of publication: 5855 - 5859
• a: 10.0308 ± 0.0012 Å
• b: 12.6903 ± 0.0016 Å
• c: 19.943 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2538.6 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No