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Information card for entry 2205145
Preview
| Coordinates | 2205145.cif |
|---|---|
| Structure factors | 2205145.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2':5,6-Di-O-isopropylidene-2-C-hydroxmethyl-D-talono-1,4-lactone |
|---|---|
| Formula | C13 H20 O7 |
| Calculated formula | C13 H20 O7 |
| SMILES | [C@@]12([C@H]([C@H]([C@@H]3OC(OC3)(C)C)OC1=O)O)OC(OC2)(C)C |
| Title of publication | 2,2':5,6-Di-<i>O</i>-isopropylidene-2-<i>C</i>-hydroxymethyl-<small>D</small>-talono-1,4-lactone |
| Authors of publication | Christopher C. Harding; David J. Watkin; Andrew R. Cowley; Raquel Soengas; Ulla P. Skytte; George W. J. Fleet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 2 |
| Pages of publication | o250 - o252 |
| a | 5.8303 ± 0.0001 Å |
| b | 9.8983 ± 0.0002 Å |
| c | 24.1599 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1394.27 ± 0.04 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 3 |
| 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 | 0.0407 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for all reflections | 0.0781 |
| Weighted residual factors for significantly intense reflections | 0.0758 |
| Weighted residual factors for all reflections included in the refinement | 0.0781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9556 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|
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Users of the data should acknowledge the original authors of the
structural data.