Information card for entry 4109972

Structure parameters

• Chemical name: (R/S)-3,3,3-trifluoro-2-hydroxy-2-methylpropionic acid
• Formula: C4 H5 F3 O3
• Calculated formula: C4 H5 F3 O3
• SMILES: FC(F)(F)C(O)(C)C(=O)O
• Title of publication: Phenomenon of Optical Self-Purification of Chiral Non-Racemic Compounds
• Authors of publication: Vadim A. Soloshonok; Hisanori Ueki; Manabu Yasumoto; Shekar Mekala; Jennifer S. Hirschi; Daniel A. Singleton
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12112 - 12113
• a: 5.8633 ± 0.0018 Å
• b: 5.9866 ± 0.0018 Å
• c: 9.609 ± 0.003 Å
• α: 94.583 ± 0.006°
• β: 91.888 ± 0.006°
• γ: 116.698 ± 0.006°
• Cell volume: 299.47 ± 0.16 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: 0.0378
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No