Information card for entry 2241129

Structure parameters

• Chemical name: 4-(Methoxycarbonyl)benzeneboronic acid
• Formula: C8 H9 B O4
• Calculated formula: C8 H9 B O4
• SMILES: OB(c1ccc(cc1)C(=O)OC)O
• Title of publication: Crystal structure of 4-(methoxycarbonyl)phenylboronic acid
• Authors of publication: Flanagan, Keith J.; Senge, Mathias O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1151 - 1154
• a: 11.2449 ± 0.0006 Å
• b: 12.0672 ± 0.0006 Å
• c: 6.8598 ± 0.0003 Å
• α: 90°
• β: 105.121 ± 0.001°
• γ: 90°
• Cell volume: 898.61 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes