Information card for entry 2015316

Structure parameters

• Chemical name: 2-(Methoxycarbonyl)phenylboronic acid
• Formula: C8 H9 B O4
• Calculated formula: C8 H9 B O4
• SMILES: COC(=O)c1ccccc1B(O)O
• Title of publication: 2-(Methoxycarbonyl)phenylboronic acid
• Authors of publication: Lulinski, Sergiusz; Serwatowski, Janusz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o301 - o303
• a: 8.2764 ± 0.0002 Å
• b: 19.7124 ± 0.0006 Å
• c: 8.7321 ± 0.0003 Å
• α: 90°
• β: 115.007 ± 0.003°
• γ: 90°
• Cell volume: 1291.07 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes