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Information card for entry 2214318
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| Coordinates | 2214318.cif |
|---|---|
| Structure factors | 2214318.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,6-Dimethoxy-2-(methylsulfanyl)-5-phenylpyrimidine |
|---|---|
| Formula | C13 H14 N2 O2 S |
| Calculated formula | C13 H14 N2 O2 S |
| SMILES | CSc1nc(c(c(n1)OC)c1ccccc1)OC |
| Title of publication | 4,6-Dimethoxy-2-(methylsulfanyl)-5-phenylpyrimidine |
| Authors of publication | Tong-Hui Huang; Na Zhao; Li-Fang Chen; Hong-Gang Cheng; Fei-Hua Luo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 7 |
| Pages of publication | o3274 - o3274 |
| a | 8.4346 ± 0.0005 Å |
| b | 35.193 ± 0.002 Å |
| c | 9.4327 ± 0.0006 Å |
| α | 90° |
| β | 109.356 ± 0.001° |
| γ | 90° |
| Cell volume | 2641.7 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0954 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1526 |
| Weighted residual factors for all reflections included in the refinement | 0.1765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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