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Information card for entry 2242311
Preview
| Coordinates | 2242311.cif |
|---|---|
| Structure factors | 2242311.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Deoxy-1-(<i>N</i>-methyl-<i>p</i>-methoxyphenylamino)-<i>D</i>-fructose |
|---|---|
| Formula | C14 H21 N O6 |
| Calculated formula | C14 H21 N O6 |
| SMILES | N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)(c1ccc(OC)cc1)C |
| Title of publication | Crystal structure of the acyclic form of 1-deoxy-1-[(4-methoxyphenyl)(methyl)amino]-<small>D</small>-fructose |
| 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 | 2 |
| Pages of publication | 127 - 132 |
| a | 10.8002 ± 0.0015 Å |
| b | 5.1439 ± 0.0007 Å |
| c | 13.3931 ± 0.0019 Å |
| α | 90° |
| β | 98.382 ± 0.001° |
| γ | 90° |
| Cell volume | 736.11 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0346 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0815 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
2242311.cif 2242311.hkl |
| 205164 | 2018-01-13 | cif/ hkl/ Adding structures of 2242311 via cif-deposit CGI script. |
2242311.cif 2242311.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.