Information card for entry 1550773

Structure parameters

• Formula: C14 H22 B N O5
• Calculated formula: C14 H22 B N O5
• SMILES: C(=O)(CCC1CCCCC1)[B]12[N](C)(CC(=O)O1)CC(=O)O2
• 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: 24.309 ± 0.0011 Å
• b: 6.3645 ± 0.0002 Å
• c: 31.2582 ± 0.0014 Å
• α: 90°
• β: 110.597 ± 0.005°
• γ: 90°
• Cell volume: 4527 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No