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Information card for entry 2012716
Preview
| Coordinates | 2012716.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C12 H12 N4 O2 S |
|---|---|
| Calculated formula | C12 H12 N4 O2 S |
| SMILES | n1c(SC)nc(N)c(N=O)c1OCc1ccccc1 |
| Title of publication | 4-Amino-6-benzyloxy-2-(methylsulfanyl)-5-nitrosopyrimidine: hydrogen-bonded dimers linked into π-stacked chains |
| Authors of publication | Low, John N.; Quesada, Antonio; Marchal, Antonio; Nogueras, Manuel; Sánchez, Adolfo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 5 |
| Pages of publication | o284 - o286 |
| a | 15.6152 ± 0.001 Å |
| b | 9.1842 ± 0.0006 Å |
| c | 17.792 ± 0.0011 Å |
| α | 90° |
| β | 90.83 ± 0.002° |
| γ | 90° |
| Cell volume | 2551.3 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| 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 |
Version history
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Users of the data should acknowledge the original authors of the
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