Information card for entry 4128366

Structure parameters

• Formula: C21 H26 B Br2 N O2
• Calculated formula: C21 H26 B Br2 N O2
• SMILES: Brc1cc(ccc1)[C@@H]1[N](C)(C)[B]2(OC(C(O2)(C)C)(C)C)c2ccc(Br)cc12
• Title of publication: Chiral Bidentate Boryl Ligand Enabled Iridium-Catalyzed Asymmetric C(sp²)-H Borylation of Diarylmethylamines.
• Authors of publication: Zou, Xiaoliang; Zhao, Haonan; Li, Yinwu; Gao, Qian; Ke, Zhuofeng; Senmiao Xu, ?
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 13
• Pages of publication: 5334 - 5342
• a: 18.5092 ± 0.0002 Å
• b: 18.5092 ± 0.0002 Å
• c: 12.7134 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3771.96 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No