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Information card for entry 2005231
Preview
| Coordinates | 2005231.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C23 H26 Cl2 N4 O3 |
|---|---|
| Calculated formula | C23 H26 Cl2 N4 O3 |
| SMILES | n1(Cc2c(Cl)cccc2Cl)c([C@@H]2CC(=O)CC2)nc2N(CCC)C(=O)N(CCC)C(=O)c12 |
| Title of publication | Nearly Centrosymmetric (<i>S</i>)-7-(2,6-Dichlorobenzyl)-8-(3-oxocyclopentyl)-1,3-dipropyl-7<i>H</i>-purine-2,6-dione |
| Authors of publication | Bolte, M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 8 |
| Pages of publication | 1985 - 1987 |
| a | 8.814 ± 0.001 Å |
| b | 10.329 ± 0.002 Å |
| c | 13.248 ± 0.005 Å |
| α | 74.19 ± 0.03° |
| β | 88.31 ± 0.02° |
| γ | 85.65 ± 0.02° |
| Cell volume | 1157.1 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0639 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for all reflections | 0.2054 |
| Weighted residual factors for significantly intense reflections | 0.193 |
| Goodness-of-fit parameter for all reflections | 1.128 |
| Goodness-of-fit parameter for significantly intense reflections | 1.121 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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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