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Information card for entry 4124299
Preview
| Coordinates | 4124299.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (rac) 4-chloro2-fluoromandelic acid |
|---|---|
| Formula | C8 H6 Cl F O3 |
| Calculated formula | C8 H6 Cl F O3 |
| SMILES | C(=O)(C(c1c(cc(cc1)Cl)F)O)O |
| Title of publication | Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics? |
| Authors of publication | Hylton, Rebecca K.; Tizzard, Graham J.; Threlfall, Terence L.; Ellis, Amy L.; Coles, Simon J.; Seaton, Colin C.; Schulze, Eric; Lorenz, Heike; Seidel-Morgenstern, Andreas; Stein, Matthias; Price, Sarah L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 34 |
| Pages of publication | 11095 - 11104 |
| a | 7.7848 ± 0.0005 Å |
| b | 13.5323 ± 0.001 Å |
| c | 16.7476 ± 0.0018 Å |
| α | 96.955 ± 0.008° |
| β | 99.289 ± 0.008° |
| γ | 90.68 ± 0.006° |
| Cell volume | 1727.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1567 |
| Residual factor for significantly intense reflections | 0.0865 |
| Weighted residual factors for significantly intense reflections | 0.2187 |
| Weighted residual factors for all reflections included in the refinement | 0.2436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.963 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4124299.cif |
| 154650 | 2015-09-06 | cif/ Updating files of 4124298, 4124299, 4124300, 4124301, 4124302, 4124303, 4124304, 4124305 Original log message: Adding full bibliography for 4124298--4124305.cif. |
4124299.cif |
| 153738 | 2015-08-28 | cif/ Adding structures of 4124298, 4124299, 4124300, 4124301, 4124302, 4124303, 4124304, 4124305 via cif-deposit CGI script. |
4124299.cif |
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Users of the data should acknowledge the original authors of the
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