Information card for entry 7155162

Structure parameters

• Chemical name: 5-bromo-2-fluoro-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzaldehyde
• Formula: C12 H10 B Br F N O5
• Calculated formula: C12 H10 B Br F N O5
• SMILES: c1(c(cc(c(c1)C=O)F)[B]12[N](CC(=O)O1)(CC(=O)O2)C)Br
• Title of publication: Regioselective routes to orthogonally-substituted aromatic MIDA boronates.
• Authors of publication: Close, Adam J.; Kemmitt, Paul; Mark Roe, S.; Spencer, John
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 28
• Pages of publication: 6751 - 6756
• a: 11.2328 ± 0.0004 Å
• b: 8.8504 ± 0.0002 Å
• c: 13.6957 ± 0.0004 Å
• α: 90°
• β: 99.998 ± 0.002°
• γ: 90°
• Cell volume: 1340.88 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No