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Information card for entry 3500097
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| Coordinates | 3500097.cif |
|---|---|
| Structure factors | 3500097.hkl |
| External links | PubChem |
| Common name | Ethyl p-hydroxybenzoate |
|---|---|
| Chemical name | Benzoic acid, 4-hydroxy-, ethyl ester |
| Formula | C9 H10 O3 |
| Calculated formula | C9 H10 O3 |
| SMILES | Oc1ccc(cc1)C(=O)OCC |
| Title of publication | Ethyl p-hydroxybenzoate |
| Authors of publication | Thierry Maris |
| Journal of publication | Personal communication to COD |
| Year of publication | 2020 |
| a | 11.6577 ± 0.0004 Å |
| b | 13.1592 ± 0.0004 Å |
| c | 11.534 ± 0.0004 Å |
| α | 90° |
| β | 109.098 ± 0.001° |
| γ | 90° |
| Cell volume | 1672 ± 0.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0413 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301810 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure. |
3500097.cif 3500097.hkl |
| 247189 | 2020-01-24 | cif/ hkl/ Adding structures of 3500097 via cif-deposit CGI script. |
3500097.cif 3500097.hkl |
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Users of the data should acknowledge the original authors of the
structural data.