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Information card for entry 2003672
Preview
| Coordinates | 2003672.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2,3-Dideoxy-D-erythro-hex-2-enono-1,5-lactone |
|---|---|
| Formula | C6 H8 O4 |
| Calculated formula | C6 H8 O4 |
| SMILES | O1C(=O)C=C[C@H](O)[C@H]1CO |
| Title of publication | 2,3-Dideoxy-<small>D</small>-<i>erythro</i>-hex-2-enono-1,5-lactone and 1,4-Lactone Obtained from Tri-<i>O</i>-acetyl-<small>D</small>-glucal |
| Authors of publication | Fun, H.-K.; Sivakumar, K.; Ang, H.-B.; Sam, T.-W.; Gan, E.-K. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 7 |
| Pages of publication | 1330 - 1333 |
| a | 6.361 ± 0.001 Å |
| b | 6.878 ± 0.001 Å |
| c | 7.801 ± 0.001 Å |
| α | 90° |
| β | 108.47 ± 0.01° |
| γ | 90° |
| Cell volume | 323.72 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0315 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for all reflections | 0.0885 |
| Weighted residual factors for significantly intense reflections | 0.0879 |
| Goodness-of-fit parameter for all reflections | 1.071 |
| Goodness-of-fit parameter for significantly intense reflections | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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