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Information card for entry 1551062
Preview
| Coordinates | 1551062.cif |
|---|---|
| Structure factors | 1551062.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Amino-5,5-dimethylthiazol-4(5<i>H</i>)-one |
|---|---|
| Formula | C5 H8 N2 O S |
| Calculated formula | C5 H8 N2 O S |
| SMILES | S1C(=NC(=O)C1(C)C)N |
| Title of publication | 2-Amino-5,5-dimethylthiazol-4(5<i>H</i>)-one |
| Authors of publication | Josey, Daniel; Shank, Nathaniel; Padgett, Clifford W. |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 5 |
| Pages of publication | x190613 |
| a | 6.944 ± 0.0008 Å |
| b | 12.1354 ± 0.0016 Å |
| c | 8.8283 ± 0.0011 Å |
| α | 90° |
| β | 98.888 ± 0.011° |
| γ | 90° |
| Cell volume | 735.01 ± 0.16 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| 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 | 0.0857 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551062.cif 1551062.hkl |
| 215179 | 2019-05-15 | cif/ hkl/ Adding structures of 1551062 via cif-deposit CGI script. |
1551062.cif 1551062.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.