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Information card for entry 2242181
Preview
| Coordinates | 2242181.cif |
|---|---|
| Structure factors | 2242181.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (4<i>S</i>,5<i>R</i>,6<i>S</i>)-4,5,6-Trihydroxy-3-methylcyclohex-2-enone |
|---|---|
| Formula | C7 H10 O4 |
| Calculated formula | C7 H10 O4 |
| SMILES | C1(=O)C=C(C)[C@@H]([C@H]([C@@H]1O)O)O |
| Title of publication | Crystal structure and absolute configuration of (4<i>S</i>,5<i>R</i>,6<i>S</i>)-4,5,6-trihydroxy-3-methylcyclohex-2-enone (gabosine H) |
| Authors of publication | Tibhe, Gaurao D.; Macías, Mario A.; Pandolfi, Enrique; Schapiro, Valeria; Suescun, Leopoldo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| Pages of publication | 606 - 609 |
| a | 5.4143 ± 0.0002 Å |
| b | 5.4176 ± 0.0002 Å |
| c | 11.92 ± 0.0005 Å |
| α | 90° |
| β | 90.977 ± 0.001° |
| γ | 90° |
| Cell volume | 349.59 ± 0.02 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0333 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242181.cif 2242181.hkl |
| 199151 | 2017-07-25 | cif/ hkl/ Adding structures of 2242181 via cif-deposit CGI script. |
2242181.cif 2242181.hkl |
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Users of the data should acknowledge the original authors of the
structural data.