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Information card for entry 7154426
Preview
| Coordinates | 7154426.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H16 N4 O4 |
|---|---|
| Calculated formula | C14 H16 N4 O4 |
| SMILES | C1(=O)N2[C@H](CO1)[C@H]([C@H]([C@@H](C2)O)N=N#N)OCc1ccccc1 |
| Title of publication | Stereoselective synthesis of 2-acetamido-1,2-dideoxynojirimycin (DNJNAc) and ureido-DNJNAc derivatives as new hexosaminidase inhibitors. |
| Authors of publication | de la Fuente, Alex; Mena-Barragán, Teresa; Farrar-Tobar, Ronald A; Verdaguer, Xavier; García Fernández, José M; Ortiz Mellet, Carmen; Riera, Antoni |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 13 |
| Journal issue | 23 |
| Pages of publication | 6500 - 6510 |
| a | 9.6858 ± 0.0009 Å |
| b | 9.9838 ± 0.0006 Å |
| c | 15.1087 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1461.03 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1555 |
| Weighted residual factors for all reflections included in the refinement | 0.1614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7154426.cif |
| 138851 | 2015-06-07 | cif/ Updating files of 7154425, 7154426 Original log message: Adding full bibliography for 7154425--7154426.cif. |
7154426.cif |
| 135976 | 2015-05-09 | cif/ Adding structures of 7154425, 7154426 via cif-deposit CGI script. |
7154426.cif |
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Users of the data should acknowledge the original authors of the
structural data.