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Information card for entry 2242009
Preview
| Coordinates | 2242009.cif |
|---|---|
| Structure factors | 2242009.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Amino-1-(2',3'-<i>O</i>-isopropylidene-<i>D</i>-ribityl)-1<i>H</i>-imidazole-4-carboxamide |
|---|---|
| Formula | C12 H20 N4 O5 |
| Calculated formula | C12 H20 N4 O5 |
| SMILES | C1(C)(C)O[C@H]([C@@H]([C@@H](CO)O)O1)Cn1cnc(c1N)C(=O)N |
| Title of publication | 5-Amino-1-(2',3'-<i>O</i>-isopropylidene-<small>D</small>-ribityl)-1<i>H</i>-imidazole-4-carboxamide: a crystal structure with <i>Z</i>' = 4 |
| Authors of publication | Piccialli, Vincenzo; Borbone, Nicola; Oliviero, Giorgia; Piccialli, Gennaro; D'Errico, Stefano; Centore, Roberto |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 183 - 187 |
| a | 11.627 ± 0.004 Å |
| b | 18.929 ± 0.004 Å |
| c | 13.085 ± 0.003 Å |
| α | 90° |
| β | 93.67 ± 0.02° |
| γ | 90° |
| Cell volume | 2873.9 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.055 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0873 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2242009.cif 2242009.hkl |
| 190477 | 2017-01-14 | cif/ hkl/ Adding structures of 2242009 via cif-deposit CGI script. |
2242009.cif 2242009.hkl |
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Users of the data should acknowledge the original authors of the
structural data.