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Information card for entry 2242289
Preview
| Coordinates | 2242289.cif |
|---|---|
| Structure factors | 2242289.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Hibiscus acid dimethyl sulfoxide monosolvate |
|---|---|
| Chemical name | (2<i>S</i>,3<i>R</i>)-3-Hydroxy-5-oxo-2,3,4,5-tetrahydrofuran-2,3-dicarboxylic acid dimethyl sulfoxide monosolvate |
| Formula | C8 H12 O8 S |
| Calculated formula | C8 H12 O8 S |
| SMILES | S(=O)(C)C.O1[C@@H]([C@](O)(CC1=O)C(=O)O)C(=O)O |
| Title of publication | Crystal structures of hibiscus acid and hibiscus acid dimethyl ester isolated from <i>Hibiscus sabdariffa</i> (Malvaceae) |
| Authors of publication | Zheoat, Ahmed M.; Gray, Alexander I.; Igoli, John O.; Kennedy, Alan R.; Ferro, Valerie A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 9 |
| Pages of publication | 1368 - 1371 |
| a | 5.4258 ± 0.0002 Å |
| b | 8.9491 ± 0.0003 Å |
| c | 11.4365 ± 0.0003 Å |
| α | 90° |
| β | 94.092 ± 0.003° |
| γ | 90° |
| Cell volume | 553.9 ± 0.03 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0569 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.5418 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. |
2242289.cif 2242289.hkl |
| 199899 | 2017-08-23 | cif/ hkl/ Adding structures of 2242289, 2242290 via cif-deposit CGI script. |
2242289.cif 2242289.hkl |
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Users of the data should acknowledge the original authors of the
structural data.