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Information card for entry 2239066
Preview
| Coordinates | 2239066.cif |
|---|---|
| Structure factors | 2239066.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Propyl-6-(<i>p</i>-tolylsulfanyl)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione |
|---|---|
| Formula | C14 H16 N2 O2 S |
| Calculated formula | C14 H16 N2 O2 S |
| SMILES | S(C1NC(=O)NC(=O)C=1CCC)c1ccc(cc1)C |
| Title of publication | 5-Propyl-6-(<i>p</i>-tolylsulfanyl)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione |
| Authors of publication | Al-Omary, Fatmah A. M.; Ghabbour, Hazem A.; El-Emam, Ali A.; Chidan Kumar, C. S.; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o179 - o180 |
| a | 11.8356 ± 0.0003 Å |
| b | 10.304 ± 0.0002 Å |
| c | 13.3999 ± 0.0003 Å |
| α | 90° |
| β | 119.85 ± 0.002° |
| γ | 90° |
| Cell volume | 1417.37 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1233 |
| Weighted residual factors for all reflections included in the refinement | 0.1259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239066.cif 2239066.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239066.cif 2239066.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239066.cif 2239066.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239066.cif 2239066.hkl |
| 104936 | 2014-03-11 | cif/ hkl/ Adding structures of 2239066 via cif-deposit CGI script. |
2239066.cif 2239066.hkl |
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Users of the data should acknowledge the original authors of the
structural data.