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Information card for entry 2241966
Preview
| Coordinates | 2241966.cif |
|---|---|
| Structure factors | 2241966.hkl |
| Original IUCr paper | HTML |
| Chemical name | [(1<i>R</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>,6<i>S</i>)-4,5-Bis(acetyloxy)-7-oxo-2-oxabicyclo[4.2.0]octan-3-yl]methyl acetate |
|---|---|
| Formula | C14 H18 O8 |
| Calculated formula | C14 H18 O8 |
| SMILES | [C@H]12[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O2)OC(=O)C)OC(=O)C)C(=O)C1 |
| Title of publication | Crystal structures of three bicyclic carbohydrate derivatives |
| Authors of publication | Schilde, Uwe; Kelling, Alexandra; Umbreen, Sumaira; Linker, Torsten |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1839 - 1844 |
| a | 9.5538 ± 0.0006 Å |
| b | 8.3655 ± 0.0003 Å |
| c | 19.1395 ± 0.001 Å |
| α | 90° |
| β | 96.837 ± 0.004° |
| γ | 90° |
| Cell volume | 1518.8 ± 0.14 Å3 |
| Cell temperature | 210 ± 2 K |
| Ambient diffraction temperature | 210 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.0816 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188752 (current) | 2016-11-30 | cif/ hkl/ Adding structures of 2241966, 2241967, 2241968 via cif-deposit CGI script. |
2241966.cif 2241966.hkl |
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Users of the data should acknowledge the original authors of the
structural data.