Information card for entry 7155161

Structure parameters

• Chemical name: (5-acetamido-2-bromophenyl)boronic acid
• Formula: C8 H9 B Br N O3
• Calculated formula: C8 H9 B Br N O3
• SMILES: Brc1ccc(NC(=O)C)cc1B(O)O
• 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: 7.2445 ± 0.0003 Å
• b: 10.6254 ± 0.0005 Å
• c: 12.411 ± 0.0006 Å
• α: 90°
• β: 90.957 ± 0.005°
• γ: 90°
• Cell volume: 955.21 ± 0.08 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No