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Information card for entry 4124301
Preview
| Coordinates | 4124301.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (S)-2-chloro 4-fluoromandelic acid |
|---|---|
| Formula | C8 H6 Cl F O3 |
| Calculated formula | C8 H6 Cl F O3 |
| SMILES | OC(=O)[C@@H](O)c1c(cc(cc1)F)Cl |
| 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 | 7.8577 ± 0.0008 Å |
| b | 7.8314 ± 0.0006 Å |
| c | 14.1039 ± 0.0012 Å |
| α | 90° |
| β | 105.477 ± 0.01° |
| γ | 90° |
| Cell volume | 836.44 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0667 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
| 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. |
4124301.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. |
4124301.cif |
| 153738 | 2015-08-28 | cif/ Adding structures of 4124298, 4124299, 4124300, 4124301, 4124302, 4124303, 4124304, 4124305 via cif-deposit CGI script. |
4124301.cif |
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Users of the data should acknowledge the original authors of the
structural data.