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Information card for entry 2239064
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| Coordinates | 2239064.cif |
|---|---|
| Structure factors | 2239064.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,6-Dichloro-9-(2',3',5'-tri-<i>O</i>-acetyl-β-<i>D</i>-ribofuranosyl)-9<i>H</i>-purine |
|---|---|
| Formula | C16 H16 Cl2 N4 O7 |
| Calculated formula | C16 H16 Cl2 N4 O7 |
| SMILES | CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cnc2c1nc(Cl)nc2Cl)COC(=O)C |
| Title of publication | 2,6-Dichloro-9-(2',3',5'-tri-<i>O</i>-acetyl-β-<small>D</small>-ribofuranosyl)-9<i>H</i>-purine |
| Authors of publication | Novosjolova, Irina; Stepanovs, Dmitrijs; Bizdēna, Ērika; Mishnev, Anatoly; Turks, Māris |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o108 - o109 |
| a | 10.1324 ± 0.0002 Å |
| b | 9.6887 ± 0.0003 Å |
| c | 10.5399 ± 0.0002 Å |
| α | 90° |
| β | 106.537 ± 0.002° |
| γ | 90° |
| Cell volume | 991.9 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0754 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239064.cif 2239064.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239064.cif 2239064.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239064.cif 2239064.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239064.cif 2239064.hkl |
| 104932 | 2014-03-11 | cif/ hkl/ Adding structures of 2239064 via cif-deposit CGI script. |
2239064.cif 2239064.hkl |
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Users of the data should acknowledge the original authors of the
structural data.