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Information card for entry 2005090
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| Coordinates | 2005090.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C17 H12 O4 S |
|---|---|
| Calculated formula | C17 H12 O4 S |
| SMILES | O=c1c(coc2c1cccc2)/C=C/S(=O)(=O)c1ccccc1 |
| Title of publication | 3-[(2-Phenylsulfonyl)ethenyl]-4<i>H</i>-1-benzopyran-4-one |
| Authors of publication | Chen, Y.-S.; Khan, M.; Rao, S. N.; Krishnaiah, M.; Raju, K. V. N. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 7 |
| Pages of publication | 1847 - 1849 |
| a | 12.062 ± 0.005 Å |
| b | 11.652 ± 0.004 Å |
| c | 10.304 ± 0.004 Å |
| α | 90° |
| β | 94.13 ± 0.03° |
| γ | 90° |
| Cell volume | 1444.4 ± 1 Å3 |
| Cell temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.042 |
| Goodness-of-fit parameter for significantly intense reflections | 1.78 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.