Information card for entry 1557435

Structure parameters

• Formula: C20 H19 B N2 O5
• Calculated formula: C20 H19 B N2 O5
• SMILES: [N]12(CC(=O)O[B]2(OC(=O)C1)c1ccccc1)CCCOc1c(cccc1)C#N
• Title of publication: meta-Selective C‒H functionalisation of aryl boronic acids directed by a MIDA-derived boronate ester
• Authors of publication: Williams, Alexander F.; White, Andrew J. P.; Spivey, Alan C.; Cordier, Christopher J.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 3301 - 3306
• a: 9.8085 ± 0.0005 Å
• b: 8.9262 ± 0.0004 Å
• c: 21.7277 ± 0.0009 Å
• α: 90°
• β: 99.222 ± 0.005°
• γ: 90°
• Cell volume: 1877.73 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0648
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No