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Information card for entry 2006555
Preview
| Coordinates | 2006555.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 3-cyano-6-(4'-methoxyphenyl)-5-methyl-4-methylthio-2-pyranone |
|---|---|
| Formula | C15 H13 N O3 S |
| Calculated formula | C15 H13 N O3 S |
| SMILES | S(c1c(c(oc(=O)c1C#N)c1ccc(OC)cc1)C)C |
| Title of publication | 3-Cyano-6-(4-methoxyphenyl)-5-methyl-4-methylthio-2<i>H</i>-pyran-2-one |
| Authors of publication | Azim, Abul; Parmar, Virinder S.; Errington, William |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 10 |
| Pages of publication | 1436 - 1438 |
| a | 12.5744 ± 0.0004 Å |
| b | 7.4608 ± 0.0002 Å |
| c | 14.4604 ± 0.0004 Å |
| α | 90° |
| β | 90.304 ± 0.001° |
| γ | 90° |
| Cell volume | 1356.58 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0635 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for all reflections | 0.11 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Goodness-of-fit parameter for all reflections | 1.177 |
| Goodness-of-fit parameter for significantly intense reflections | 1.184 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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