Information card for entry 1562119

Structure parameters

• Formula: C15 H16 B N3 O4
• Calculated formula: C15 H16 B N3 O4
• SMILES: c1([B]23[N](CC(=O)O2)(CC(=O)O3)C)nn(c2ccccc2)c(C)c1
• 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: 11.1651 ± 0.0007 Å
• b: 10.4907 ± 0.0006 Å
• c: 12.5832 ± 0.0006 Å
• α: 90°
• β: 94.045 ± 0.006°
• γ: 90°
• Cell volume: 1470.2 ± 0.14 ų
• Cell temperature: 99.95 ± 0.13 K
• Ambient diffraction temperature: 99.95 ± 0.13 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: 0.0884
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No