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Information card for entry 2205132
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| Coordinates | 2205132.cif |
|---|---|
| Structure factors | 2205132.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2C-Methyl-D-arabinono-1,4-lactone |
|---|---|
| Formula | C6 H12 O6 |
| Calculated formula | C6 H12 O6 |
| SMILES | [C@]1([C@@H]([C@H](OC1=O)CO)O)(O)C.O |
| Title of publication | 2<i>C</i>-Methyl-<small>D</small>-arabinono-1,4-lactone monohydrate |
| Authors of publication | Punzo, Francesco; Watkin, David J.; Jenkinson, Sarah F.; Fleet, George W. J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 2 |
| Pages of publication | o326 - o327 |
| a | 8.1624 ± 0.0003 Å |
| b | 8.5569 ± 0.0003 Å |
| c | 11.6 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 810.2 ± 0.05 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 | 0.0369 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for all reflections | 0.0709 |
| Weighted residual factors for significantly intense reflections | 0.0687 |
| Weighted residual factors for all reflections included in the refinement | 0.0709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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