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Information card for entry 2011537
Preview
| Coordinates | 2011537.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 1-octanoyl-5-fluorouracil |
|---|---|
| Chemical name | 5-fluoro-1-octanoylpyrimidine-2,4(1H,3H)-dione |
| Formula | C12 H17 F N2 O3 |
| Calculated formula | C12 H17 F N2 O3 |
| SMILES | N1(C(=O)NC(=O)C(F)=C1)C(=O)CCCCCCC |
| Title of publication | 5-Fluoro-1-octanoyluracil |
| Authors of publication | Lehmler, Hans-Joachim; Parkin, Sean |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 11 |
| Pages of publication | e518 - e519 |
| a | 5.45 ± 0.0011 Å |
| b | 9.741 ± 0.0019 Å |
| c | 12.307 ± 0.003 Å |
| α | 80.27 ± 0.03° |
| β | 85.97 ± 0.03° |
| γ | 79.13 ± 0.03° |
| Cell volume | 631.9 ± 0.2 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 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 | 0.072 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for all reflections included in the refinement | 0.1 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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