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Information card for entry 2103870
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| Coordinates | 2103870.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-6-benzyloxy-4-(N-dodecylamino)-5-nitrosopyrimidine |
|---|---|
| Formula | C23 H35 N5 O2 |
| Calculated formula | C23 H35 N5 O2 |
| SMILES | n1c(N)nc(NCCCCCCCCCCCC)c(N=O)c1OCc1ccccc1 |
| Title of publication | Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines |
| Authors of publication | Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 2 |
| Pages of publication | 263 - 276 |
| a | 7.3567 ± 0.0004 Å |
| b | 7.7784 ± 0.0004 Å |
| c | 21.4725 ± 0.0014 Å |
| α | 92 ± 0.002° |
| β | 99.84 ± 0.002° |
| γ | 108.76 ± 0.002° |
| Cell volume | 1141.01 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0877 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1229 |
| Weighted residual factors for all reflections included in the refinement | 0.1397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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