Information card for entry 2219723

Structure parameters

• Chemical name: 3-carboxy-2-methoxyphenylboronic acid
• Formula: C8 H9 B O5
• Calculated formula: C8 H9 B O5
• SMILES: B(O)(O)c1c(OC)c(C(=O)O)ccc1
• Title of publication: 3-Carboxy-2-methoxyphenylboronic acid
• Authors of publication: Luliński, Sergiusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1963
• a: 4.8451 ± 0.0005 Å
• b: 7.7564 ± 0.0007 Å
• c: 12.1064 ± 0.0009 Å
• α: 79.476 ± 0.007°
• β: 79.575 ± 0.007°
• γ: 76.125 ± 0.008°
• Cell volume: 429.75 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes