Information card for entry 2208512

Structure parameters

• Common name: 3-Bromo-2-(2-fluorobenzyloxy)-phenylboronic acid
• Chemical name: 3-Bromo-2-(2-fluorobenzyloxy)phenylboronic acid
• Formula: C13 H11 B Br F O3
• Calculated formula: C13 H11 B Br F O3
• SMILES: Brc1cccc(c1OCc1ccccc1F)B(O)O
• Title of publication: 3-Bromo-2-(2-fluorobenzyloxy)phenylboronic acid
• Authors of publication: Serwatowski Janusz; Klis Tomasz; Kacprzak Kinga
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1308 - o1309
• a: 4.0226 ± 0.0005 Å
• b: 15.278 ± 0.002 Å
• c: 21.685 ± 0.003 Å
• α: 105.084 ± 0.011°
• β: 90.026 ± 0.01°
• γ: 92.089 ± 0.011°
• Cell volume: 1285.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes