Information card for entry 2011306

Structure parameters

• Common name: phenylglyoxylic acid
• Chemical name: α-Oxobenzeneacetic acid
• Formula: C8 H6 O3
• Calculated formula: C8 H6 O3
• SMILES: O=C(c1ccccc1)C(=O)O
• Title of publication: Phenyl- and mesitylglyoxylic acids: catemeric hydrogen bonding in two α-keto acids
• Authors of publication: Chen, Chung-Der; Brunskill, Andrew P. J.; Hall, Stan S.; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1148 - 1151
• a: 7.462 ± 0.002 Å
• b: 16.513 ± 0.005 Å
• c: 6.483 ± 0.003 Å
• α: 90°
• β: 115.32 ± 0.02°
• γ: 90°
• Cell volume: 722.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.114
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.153
• 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