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Information card for entry 2006934
Preview
| Coordinates | 2006934.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Diethyl 3,7-Hypoxanthyldiacetate |
|---|---|
| Formula | C13 H16 N4 O5 |
| Calculated formula | C13 H16 N4 O5 |
| SMILES | n1cn(c2c(c1=O)n(cn2)CC(=O)OCC)CC(=O)OCC |
| Title of publication | Diethyl 3,7-Hypoxanthyldiacetate |
| Authors of publication | Sood, Geeta; Schwalbe, Carl H.; Fraser, William |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 1 |
| Pages of publication | 114 - 116 |
| a | 11.356 ± 0.002 Å |
| b | 13.243 ± 0.002 Å |
| c | 20.002 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3008.1 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.049 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for all reflections | 0.125 |
| Weighted residual factors for significantly intense reflections | 0.118 |
| Goodness-of-fit parameter for all reflections | 1.057 |
| Goodness-of-fit parameter for significantly intense reflections | 1.085 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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