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Information card for entry 2020207
Preview
| Coordinates | 2020207.cif |
|---|---|
| Structure factors | 2020207.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | raffinose pentahydrate |
|---|---|
| Chemical name | <i>O</i>-α-<i>D</i>-Galactopyranosyl-(1 → 6)-α-<i>D</i>-glucopyranosyl-(1 → 2)-β-<i>D</i>-fructofuranose pentahydrate |
| Formula | C18 H42 O21 |
| Calculated formula | C18 H42 O21 |
| SMILES | [C@H]1([C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O[C@@]1(CO)[C@H]([C@@H]([C@@H](CO)O1)O)O.O.O.O.O.O |
| Title of publication | Dehydration of raffinose pentahydrate: structures of raffinose 5-, 4.433-, 4.289- and 4.127-hydrate at 93K |
| Authors of publication | Viriyarattanasak, Chotika; Shiro, Motoo; Munekawa, Shigeru; Franks, Felix; Ikeda, Satomi; Kajiwara, Kazuhito |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| a | 8.88472 ± 0.00016 Å |
| b | 12.2592 ± 0.0002 Å |
| c | 23.7676 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2588.76 ± 0.1 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 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 | 0.0343 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020207.cif 2020207.hkl |
| 181872 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/02 |
2020207.cif 2020207.hkl |
| 167922 | 2015-10-14 | cif/ hkl/ Adding structures of 2020207, 2020208, 2020209, 2020210 via cif-deposit CGI script. |
2020207.cif 2020207.hkl |
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Users of the data should acknowledge the original authors of the
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