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Information card for entry 2239341
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| Coordinates | 2239341.cif |
|---|---|
| Structure factors | 2239341.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | β-<i>D</i>-Gulose |
|---|---|
| Formula | C6 H12 O6 |
| Calculated formula | C6 H12 O6 |
| SMILES | OC[C@H]1O[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)O |
| Title of publication | β-<small>D</small>-Gulose |
| Authors of publication | Ishii, Tomohiko; Ohga, Shunsuke; Fukada, Kazuhiro; Morimoto, Kenji; Sakane, Genta |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o569 |
| a | 7.08 ± 0.0003 Å |
| b | 9.8644 ± 0.0003 Å |
| c | 10.6156 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 741.39 ± 0.05 Å3 |
| Cell temperature | 294 K |
| Ambient diffraction temperature | 294 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 significantly intense reflections | 0.0354 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239341.cif 2239341.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239341.cif 2239341.hkl |
| 181312 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/93. |
2239341.cif 2239341.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239341.cif 2239341.hkl |
| 109624 | 2014-04-17 | cif/ hkl/ Adding structures of 2239341 via cif-deposit CGI script. |
2239341.cif 2239341.hkl |
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Users of the data should acknowledge the original authors of the
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