Information card for entry 7128050

Structure parameters

• Formula: C16 H19 B Br N O5
• Calculated formula: C16 H19 B Br N O5
• SMILES: Br[C@@H]1C[C@@H](O[C@H]1c1ccccc1C)[B]12OC(=O)C[N]2(CC(=O)O1)C.Br[C@H]1C[C@H](O[C@@H]1c1ccccc1C)[B]12OC(=O)C[N]2(CC(=O)O1)C
• Title of publication: α-Hydroxy boron-enabled regioselective access to bifunctional halo-boryl alicyclic ethers and α-halo borons.
• Authors of publication: Wang, Lucia; Lin, Shengjia; Zhu, Yawei; Ferrante, Daniel; Ishak, Timaf; Baba, Yuki; Sharma, Abhishek
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 37
• Pages of publication: 4564 - 4567
• a: 16.8549 ± 0.0014 Å
• b: 9.7346 ± 0.0007 Å
• c: 10.8047 ± 0.0008 Å
• α: 90°
• β: 102.873 ± 0.008°
• γ: 90°
• Cell volume: 1728.2 ± 0.2 ų
• Cell temperature: 291.9 ± 0.16 K
• Ambient diffraction temperature: 291.9 ± 0.16 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1355
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No