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Information card for entry 8106951
Preview
| Coordinates | 8106951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H14 N2 O2 S |
|---|---|
| Calculated formula | C13 H14 N2 O2 S |
| Title of publication | Crystal structure of 5-ethyl-6-[(3-methylphenyl)sulfanyl]pyrimidine-2,4(1H,3H)-dione, C13H14N2O2S |
| Authors of publication | Al-Wabli, Reem I.; Ghabbour, Hazem A.; Lahsasni, Siham; Al-Abdullah, Ebtehal S.; El-Emam, Ali A. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 2 |
| Pages of publication | 601 - 603 |
| a | 4.8885 ± 0.0002 Å |
| b | 10.3414 ± 0.0005 Å |
| c | 12.6056 ± 0.0006 Å |
| α | 95.162 ± 0.002° |
| β | 97.487 ± 0.001° |
| γ | 101.494 ± 0.001° |
| Cell volume | 614.73 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0818 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282002 (current) | 2023-03-23 | cif/ Adding structures of 8106951 via cif-deposit CGI script. |
8106951.cif |
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Users of the data should acknowledge the original authors of the
structural data.