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Information card for entry 2200054
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| Coordinates | 2200054.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (2R,3S,4S,5R)-4-Hydroxy-3-iodo-5-methyltetrahydro-2-furylmethyl benzoate |
|---|---|
| Formula | C13 H15 I O4 |
| Calculated formula | C13 H15 I O4 |
| SMILES | I[C@@H]1[C@H](O[C@@H]([C@@H]1O)C)COC(=O)c1ccccc1 |
| Title of publication | (2<i>R</i>,3<i>S</i>,4<i>S</i>,5<i>R</i>)-4-Hydroxy-3-iodo-5-methyltetrahydro-2-furylmethyl benzoate |
| Authors of publication | Bew, Sean P.; Light, Mark E.; Hursthouse, Michael B.; Knight, David W.; Middleton, Robert J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 1 |
| Pages of publication | o58 - o60 |
| a | 4.797 ± 0.001 Å |
| b | 11.886 ± 0.002 Å |
| c | 23.775 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1355.6 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for all reflections included in the refinement | 0.063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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