Information card for entry 2241708

Structure parameters

• Common name: (R)-(-)-O-acetylmandelic acid
• Chemical name: (<i>R</i>)-(-)-2-Acetoxy-2-phenylacetic acid
• Formula: C10 H10 O4
• Calculated formula: C10 H10 O4
• SMILES: OC(=O)[C@H](OC(=O)C)c1ccccc1
• Title of publication: Crystallographic and spectroscopic characterization of (<i>R</i>)-<i>O</i>-acetylmandelic acid
• Authors of publication: Cirbes, Cady; Tanski, Joseph M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 901 - 903
• a: 9.1047 ± 0.001 Å
• b: 10.0086 ± 0.0011 Å
• c: 10.5871 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 964.75 ± 0.18 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes