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Information card for entry 2241708
Preview
| Coordinates | 2241708.cif |
|---|---|
| Structure factors | 2241708.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (R)-(-)-O-acetylmandelic acid |
|---|---|
| Chemical name | (<i>R</i>)-(-)-2-Acetoxy-2-phenylacetic acid |
| Formula | C10 H10 O4 |
| Calculated formula | C10 H10 O4 |
| SMILES | OC(=O)[C@H](OC(=O)C)c1ccccc1 |
| Title of publication | Crystallographic and spectroscopic characterization of (<i>R</i>)-<i>O</i>-acetylmandelic acid |
| Authors of publication | Cirbes, Cady; Tanski, Joseph M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 901 - 903 |
| a | 9.1047 ± 0.001 Å |
| b | 10.0086 ± 0.0011 Å |
| c | 10.5871 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 964.75 ± 0.18 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.025 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0623 |
| Weighted residual factors for all reflections included in the refinement | 0.0623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241708.cif 2241708.hkl |
| 183347 | 2016-06-11 | cif/ hkl/ Adding structures of 2241708 via cif-deposit CGI script. |
2241708.cif 2241708.hkl |
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Users of the data should acknowledge the original authors of the
structural data.