Information card for entry 1550775

Structure parameters

• Formula: C7 H10 B N O6
• Calculated formula: C7 H10 B N O6
• SMILES: [B]12(OC(=O)C[N]2(CC(=O)O1)C)OC(=O)C
• Title of publication: A Modular and Concise Approach to MIDA Acylboronates via Chemoselective Oxidation of Unsymmetrical Geminal Diborylalkanes: Unlocking Access to a Novel Class of Acylborons
• Authors of publication: Lin, Shengjia; Wang, Lucia; Aminoleslami, Negin; Lao, Yanting; Yagel, Chelsea; Sharma, Abhishek
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.3307 ± 0.0003 Å
• b: 21.4147 ± 0.0008 Å
• c: 9.6557 ± 0.0004 Å
• α: 90°
• β: 109.438 ± 0.004°
• γ: 90°
• Cell volume: 1819.38 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No