Information card for entry 1562120

Structure parameters

• Formula: C20 H18 B N3 O4
• Calculated formula: C20 H18 B N3 O4
• SMILES: O1C(=O)C[N]2(CC(=O)O[B]12c1nn(c2ccccc2)c(c2ccccc2)c1)C
• Title of publication: Acrylic boronate: a multifunctional C3 building block for catalytic synthesis of rare organoborons and chemoselective heterobifunctional ligations.
• Authors of publication: Lin, Shengjia; Wang, Lucia; Sharma, Abhishek
• Journal of publication: Chemical science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 22
• Pages of publication: 7924 - 7929
• a: 17.1144 ± 0.0019 Å
• b: 9.3148 ± 0.0009 Å
• c: 12.0484 ± 0.0017 Å
• α: 90°
• β: 94.91 ± 0.011°
• γ: 90°
• Cell volume: 1913.7 ± 0.4 ų
• Cell temperature: 292.9 ± 0.5 K
• Ambient diffraction temperature: 292.9 ± 0.5 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: 0.1838
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.232
• Weighted residual factors for all reflections included in the refinement: 0.2818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No