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Information card for entry 2021784
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| Coordinates | 2021784.cif |
|---|---|
| Structure factors | 2021784.hkl |
| Original IUCr paper | HTML |
| Common name | metacetamol hemihydrate |
|---|---|
| Chemical name | <i>N</i>-(3-Hydroxyphenyl)acetamide hemihydrate |
| Formula | C16 H20 N2 O5 |
| Calculated formula | C16 H20 N2 O5 |
| Title of publication | A novel crystal form of metacetamol: the first example of a hydrated form |
| Authors of publication | Zemtsova, Viktoria M.; Fedorov, Alexey Yu.; Fedorova, Elizaveta A.; Boa, Callum; Arkhipov, Sergey G.; Rychkov, Denis A.; Minkov, Vasily S.; Pulham, Colin R.; Boldyreva, Elena V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 11 |
| a | 12.7626 ± 0.0004 Å |
| b | 6.92827 ± 0.00014 Å |
| c | 19.7011 ± 0.0004 Å |
| α | 90° |
| β | 104.619 ± 0.003° |
| γ | 90° |
| Cell volume | 1685.63 ± 0.08 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0778 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219107 (current) | 2019-10-05 | cif/ hkl/ Adding structures of 2021784 via cif-deposit CGI script. |
2021784.cif 2021784.hkl |
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Users of the data should acknowledge the original authors of the
structural data.