Information card for entry 4109971

Structure parameters

• Chemical name: (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: 10.726 ± 0.005 Å
• b: 5.892 ± 0.002 Å
• c: 10.546 ± 0.007 Å
• α: 90°
• β: 113.55 ± 0.007°
• γ: 90°
• Cell volume: 611 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No