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Information card for entry 2242349
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| Coordinates | 2242349.cif |
|---|---|
| Structure factors | 2242349.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | <i>N</i>-(1-Deoxy-β-<i>D</i>-fructopyranos-1-yl)-2-aminoisobutyric acid |
|---|---|
| Formula | C10 H19 N O7 |
| Calculated formula | C10 H19 N O7 |
| SMILES | [NH2+](C[C@]1(O)[C@@H](O)[C@H](O)[C@H](O)CO1)C(C(=O)[O-])(C)C |
| Title of publication | Crystal structure and hydrogen bonding in <i>N</i>-(1-deoxy-β-<small>D</small>-fructopyranos-1-yl)-2-aminoisobutyric acid |
| Authors of publication | Mossine, Valeri V.; Barnes, Charles L.; Mawhinney, Thomas P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 72 - 77 |
| a | 5.8008 ± 0.0019 Å |
| b | 9.636 ± 0.003 Å |
| c | 10.676 ± 0.004 Å |
| α | 87.766 ± 0.003° |
| β | 86.33 ± 0.004° |
| γ | 82.042 ± 0.004° |
| Cell volume | 589.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0342 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.0814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
2242349.cif 2242349.hkl |
| 205729 | 2018-01-26 | cif/ hkl/ Adding structures of 2242349 via cif-deposit CGI script. |
2242349.cif 2242349.hkl |
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Users of the data should acknowledge the original authors of the
structural data.