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Information card for entry 1507398
Preview
| Coordinates | 1507398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H9 Br N4 O3 |
|---|---|
| Calculated formula | C7 H9 Br N4 O3 |
| SMILES | n12c(nc(=O)c(n1)Br)N[C@H]([C@@H]2O)OCC.n12c(nc(=O)c(n1)Br)N[C@@H]([C@H]2O)OCC |
| Title of publication | Highly diastereoselective synthesis of C6-functionalized dihydroimidazotriazines. |
| Authors of publication | Garnier, Ethel; Guillard, Jérôme; Pasquinet, Eric; Suzenet, Franck; Poullain, Didier; Jarry, Christian; Léger, Jean-Michel; Lebret, Bruno; Guillaumet, Gérald |
| Journal of publication | Organic letters |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 24 |
| Pages of publication | 4595 - 4598 |
| a | 21.859 ± 0.002 Å |
| b | 21.859 ± 0.002 Å |
| c | 4.215 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2014 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 86 |
| Hermann-Mauguin space group symbol | P 42/n :2 |
| Hall space group symbol | -P 4bc |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0719 |
| Weighted residual factors for all reflections included in the refinement | 0.0812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507398.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507398.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507398.cif |
| 53891 | 2012-04-20 | cif/ Adding structures of 1507398 via cif-deposit CGI script. |
1507398.cif |
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Users of the data should acknowledge the original authors of the
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