Information card for entry 7128051

Structure parameters

• Formula: C15 H17 B Br N O5
• Calculated formula: C15 H17 B Br N O5
• SMILES: Br[C@@H]1[C@H](O[C@@H](C1)[B]12OC(=O)C[N+]2(C)CC(=O)O1)c1ccccc1.Br[C@H]1[C@@H](O[C@H](C1)[B]12OC(=O)C[N+]2(C)CC(=O)O1)c1ccccc1
• 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: 11.7731 ± 0.0008 Å
• b: 6.9423 ± 0.0004 Å
• c: 40.482 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3308.7 ± 0.4 ų
• Cell temperature: 292.11 ± 0.19 K
• Ambient diffraction temperature: 292.11 ± 0.19 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.2259
• Weighted residual factors for all reflections included in the refinement: 0.2401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No