Information card for entry 2233683
| Chemical name |
2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4- triazine-3,5-dione |
| Formula |
C14 H15 N3 O3 |
| Calculated formula |
C14 H15 N3 O3 |
| SMILES |
O=C1NC(=O)C(=NN1COCC(=C)C)c1ccccc1 |
| Title of publication |
2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione |
| Authors of publication |
El-Brollosy, Nasser R.; El-Emam, Ali A.; Al-Turkistani, Abdulghafoor A.; Ng, Seik Weng |
| Journal of publication |
Acta Crystallographica Section E |
| Year of publication |
2012 |
| Journal volume |
68 |
| Journal issue |
2 |
| Pages of publication |
o347 |
| a |
4.6162 ± 0.0005 Å |
| b |
11.7896 ± 0.0014 Å |
| c |
12.5769 ± 0.001 Å |
| α |
81.588 ± 0.008° |
| β |
85.836 ± 0.007° |
| γ |
87.245 ± 0.009° |
| Cell volume |
674.84 ± 0.12 Å3 |
| Cell temperature |
100 ± 2 K |
| Ambient diffraction temperature |
100 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.1256 |
| Residual factor for significantly intense reflections |
0.0805 |
| Weighted residual factors for significantly intense reflections |
0.2026 |
| Weighted residual factors for all reflections included in the refinement |
0.2498 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.01 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
Yes |
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https://www.crystallography.net/2233683.html
