Information card for entry 2202034

Structure parameters

• Chemical name: 2-Acetylphenylboronic acid monohydrate
• Formula: C8 H11 B O4
• Calculated formula: C8 H11 B O4
• SMILES: B(O)(O)c1c(cccc1)C(=O)C.O
• Title of publication: 2-Acetylphenylboronic acid monohydrate
• Authors of publication: Ganguly, Anusree; Meyers, Cal Y.; Robinson, Paul D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o759 - o761
• a: 7.884 ± 0.004 Å
• b: 8.1279 ± 0.0017 Å
• c: 14.5 ± 0.003 Å
• α: 90°
• β: 100.47 ± 0.02°
• γ: 90°
• Cell volume: 913.7 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.053
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes