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Information card for entry 4109972
Preview
| Coordinates | 4109972.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109972.cif |
| 178845 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99. |
4109972.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109972.cif |
| 58751 | 2012-05-30 | cif/ Adding structures of 4109972 via cif-deposit CGI script. |
4109972.cif |
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Users of the data should acknowledge the original authors of the
structural data.