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Information card for entry 2241768
Preview
| Coordinates | 2241768.cif |
|---|---|
| Structure factors | 2241768.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6,7-Dihydroxy-6,7-dihydro-3<i>H</i>-imidazo[1,2-<i>a</i>]\ purin-9(5<i>H</i>)-one |
|---|---|
| Formula | C7 H7 N5 O3 |
| Calculated formula | C7 H7 N5 O3 |
| SMILES | O=c1n2c(nc3[nH]cnc13)N[C@H](O)[C@H]2O.O=c1n2c(nc3[nH]cnc13)N[C@@H](O)[C@@H]2O |
| Title of publication | Crystal structure of 6,7-dihydroxy-6,7-dihydro-3<i>H</i>-imidazo[1,2-<i>a</i>]purin-9(5<i>H</i>)-one |
| Authors of publication | Guo, Wei; Li, Cheng-Xun; Lv, Jie; Wang, Jing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 8 |
| Pages of publication | 1147 - 1149 |
| a | 6.8925 ± 0.0004 Å |
| b | 7.6352 ± 0.0004 Å |
| c | 8.0605 ± 0.0006 Å |
| α | 95.063 ± 0.005° |
| β | 105.135 ± 0.006° |
| γ | 107.647 ± 0.005° |
| Cell volume | 383.69 ± 0.05 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0618 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1693 |
| Weighted residual factors for all reflections included in the refinement | 0.1804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241768.cif 2241768.hkl |
| 184526 | 2016-07-20 | cif/ hkl/ Adding structures of 2241768 via cif-deposit CGI script. |
2241768.cif 2241768.hkl |
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