Information card for entry 2243453

Structure parameters

• Common name: α-ethoxy-α-trifluoromethylphenylacetic acid'
• Chemical name: 3,3,3-Trifluoro-2-methoxy-2-phenylpropanoic acid
• Formula: C10 H9 F3 O3
• Calculated formula: C10 H9 F3 O3
• SMILES: FC(F)(F)C(OC)(C(=O)O)c1ccccc1
• Title of publication: Crystallographic and spectroscopic characterization of racemic Mosher's Acid
• Authors of publication: Savich, Carolyn Z.; Tanski, Joseph M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 1143 - 1145
• a: 10.5916 ± 0.0006 Å
• b: 9.2081 ± 0.0005 Å
• c: 20.993 ± 0.0012 Å
• α: 90°
• β: 103.304 ± 0.001°
• γ: 90°
• Cell volume: 1992.47 ± 0.19 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes