Information card for entry 7128052

Structure parameters

• Formula: C11 H17 B Br N O5
• Calculated formula: C11 H17 B Br N O5
• SMILES: BrC[C@H]1O[C@H](CCC1)[B]12OC(=O)C[N]2(CC(=O)O1)C.BrC[C@@H]1O[C@@H](CCC1)[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: 17.729 ± 0.001 Å
• b: 12.9542 ± 0.0007 Å
• c: 13.1242 ± 0.001 Å
• α: 90°
• β: 109.149 ± 0.007°
• γ: 90°
• Cell volume: 2847.4 ± 0.3 ų
• Cell temperature: 293.21 ± 0.1 K
• Ambient diffraction temperature: 293.21 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No