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Information card for entry 2010229
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| Coordinates | 2010229.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C13 H11 N O3 S |
|---|---|
| Calculated formula | C13 H11 N O3 S |
| SMILES | CC(=O)C1=C(C)OC(=O)N(C1=S)c1ccccc1 |
| Title of publication | 5-Acetyl-6-methyl-3-phenyl-4-thioxo-3,4-dihydro-2<i>H</i>-1,3-oxazin-2-one |
| Authors of publication | Hursthouse, M.B.; Ciechanowicz-Rutkowska, M.; Burgiel, M.; Zankowska-Jasińska, W. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1994 |
| Journal volume | 50 |
| Journal issue | 12 |
| Pages of publication | 2001 - 2003 |
| a | 10.604 ± 0.001 Å |
| b | 9.066 ± 0.001 Å |
| c | 13.904 ± 0.001 Å |
| α | 90° |
| β | 96.62 ± 0.01° |
| γ | 90° |
| Cell volume | 1327.8 ± 0.2 Å3 |
| Cell temperature | 291 K |
| Number of distinct elements | 5 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.039 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.