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Information card for entry 7221546
Preview
| Coordinates | 7221546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Metacetamol, 3-Acetamidophenol |
|---|---|
| Chemical name | N-(3-Hydroxyphenyl)acetamide |
| Formula | C8 H9 N O2 |
| Calculated formula | C8 H9 N O2 |
| SMILES | Oc1cc(NC(=O)C)ccc1 |
| Title of publication | A new polymorph of metacetamol |
| Authors of publication | McGregor, Lindsay; Rychkov, Denis A.; Coster, Paul L.; Day, Sarah; Drebushchak, Valeri A.; Achkasov, Andrei F.; Nichol, Gary S.; Pulham, Colin R.; Boldyreva, Elena V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 32 |
| Pages of publication | 6183 |
| a | 7.6202 ± 0.0008 Å |
| b | 19.01 ± 0.003 Å |
| c | 10.1116 ± 0.0008 Å |
| α | 90° |
| β | 90.388 ± 0.008° |
| γ | 90° |
| Cell volume | 1464.7 ± 0.3 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1251 |
| Residual factor for significantly intense reflections | 0.1094 |
| Weighted residual factors for significantly intense reflections | 0.3354 |
| Weighted residual factors for all reflections included in the refinement | 0.3476 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221546.cif |
| 153129 | 2015-08-08 | cif/ Updating files of 7221546 Original log message: Adding full bibliography for 7221546.cif. |
7221546.cif |
| 152062 | 2015-07-15 | cif/ Adding structures of 7221546 via cif-deposit CGI script. |
7221546.cif |
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Users of the data should acknowledge the original authors of the
structural data.