Information card for entry 2223595

Structure parameters

• Chemical name: {2-[(2,6-Difluorophenoxy)methyl]phenyl}boronic acid
• Formula: C13 H11 B F2 O3
• Calculated formula: C13 H11 B F2 O3
• SMILES: Fc1c(OCc2c(cccc2)B(O)O)c(F)ccc1
• Title of publication: {2-[(2,6-Difluorophenoxy)methyl]phenyl}boronic acid
• Authors of publication: Klis, Tomasz; Serwatowski, Janusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2348
• a: 7.666 ± 0.0007 Å
• b: 14.2299 ± 0.0013 Å
• c: 11.3595 ± 0.0013 Å
• α: 90°
• β: 101.146 ± 0.009°
• γ: 90°
• Cell volume: 1215.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes