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Information card for entry 8107223
Preview
| Coordinates | 8107223.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H12 N4 O3 S |
|---|---|
| Calculated formula | C14 H12 N4 O3 S |
| SMILES | S(c1[nH]c(=O)c(C#N)c(n1)CC)Cc1ccc(N(=O)=O)cc1 |
| Title of publication | Crystal structure of 4-ethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-6-oxo-1,6-dihydropyrimidine-5-carbonitrile, C14H12N4O3S |
| Authors of publication | El-Emam, Ali A.; Al-Wahaibi, Lamya H.; Blacque, Olivier; Tiekink, Edward R. T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 5 |
| Pages of publication | 811 - 814 |
| a | 12.2777 ± 0.0003 Å |
| b | 9.4312 ± 0.0002 Å |
| c | 12.9412 ± 0.0002 Å |
| α | 90° |
| β | 107.945 ± 0.002° |
| γ | 90° |
| Cell volume | 1425.61 ± 0.05 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0307 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0835 |
| Weighted residual factors for all reflections included in the refinement | 0.0837 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283916 (current) | 2023-05-22 | cif/ Adding structures of 8107223 via cif-deposit CGI script. |
8107223.cif |
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Users of the data should acknowledge the original authors of the
structural data.