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Information card for entry 8106946
Preview
| Coordinates | 8106946.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H15 N3 O S |
|---|---|
| Calculated formula | C11 H15 N3 O S |
| SMILES | S(c1nc(c(c(=O)[nH]1)C#N)CCC)CCC |
| Title of publication | Crystal structure of 6-oxo-4-propyl-2-(propylthio)-1,6-dihydropyrimidine-5-carbonitrile, C11H15N3OS |
| Authors of publication | Al-Tamimi, Abdul-Malek S.; Ghabbour, Hazem A.; 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 | 583 - 585 |
| a | 4.6579 ± 0.0002 Å |
| b | 9.6316 ± 0.0005 Å |
| c | 13.6654 ± 0.0007 Å |
| α | 87.982 ± 0.002° |
| β | 87.33 ± 0.002° |
| γ | 78.403 ± 0.002° |
| Cell volume | 599.69 ± 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 | 0.0553 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281997 (current) | 2023-03-23 | cif/ Adding structures of 8106946 via cif-deposit CGI script. |
8106946.cif |
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Users of the data should acknowledge the original authors of the
structural data.