Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4124302
Preview
| Coordinates | 4124302.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (S) 3-methylmandelic acid |
|---|---|
| Formula | C9 H10 O3 |
| Calculated formula | C9 H10 O3 |
| SMILES | C(=O)([C@H](c1cccc(c1)C)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 | 10.0845 ± 0.0009 Å |
| b | 5.3717 ± 0.0005 Å |
| c | 30.358 ± 0.004 Å |
| α | 90° |
| β | 91.802 ± 0.012° |
| γ | 90° |
| Cell volume | 1643.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.096 |
| Residual factor for significantly intense reflections | 0.0813 |
| Weighted residual factors for significantly intense reflections | 0.1986 |
| Weighted residual factors for all reflections included in the refinement | 0.2052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| 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. |
4124302.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. |
4124302.cif |
| 153738 | 2015-08-28 | cif/ Adding structures of 4124298, 4124299, 4124300, 4124301, 4124302, 4124303, 4124304, 4124305 via cif-deposit CGI script. |
4124302.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.