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Information card for entry 1544439
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| Coordinates | 1544439.cif |
|---|---|
| Structure factors | 1544439.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl {[5-acetyl-3-cyano-4-(4-methoxyphenyl)-6-methylpyridin-2-yl]sulfanyl}acetate |
|---|---|
| Formula | C20 H20 N2 O4 S |
| Calculated formula | C20 H20 N2 O4 S |
| SMILES | S(CC(=O)OCC)c1nc(c(c(c1C#N)c1ccc(OC)cc1)C(=O)C)C |
| Title of publication | Ethyl {[5-acetyl-3-cyano-4-(4-methoxyphenyl)-6-methylpyridin-2-yl]sulfanyl}acetate |
| Authors of publication | Al-Taifi, Elham A.; Kaur, Manpreet; Mohamed, Shaaban K.; Akkurt, Mehmet; Jasinski, Jerry P. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 11 |
| Pages of publication | x161715 |
| a | 13.4883 ± 0.0002 Å |
| b | 8.23273 ± 0.00016 Å |
| c | 16.8923 ± 0.0003 Å |
| α | 90° |
| β | 93.8 ± 0.0017° |
| γ | 90° |
| Cell volume | 1871.69 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0422 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.1121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187750 (current) | 2016-11-02 | cif/ hkl/ Adding structures of 1544439 via cif-deposit CGI script. |
1544439.cif 1544439.hkl |
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Users of the data should acknowledge the original authors of the
structural data.