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Information card for entry 2019828
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| Coordinates | 2019828.cif |
|---|---|
| Structure factors | 2019828.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | β-<i>D,L</i>-Allose |
|---|---|
| Formula | C6 H12 O6 |
| Calculated formula | C6 H12 O6 |
| SMILES | O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)CO.O[C@H]1O[C@H]([C@H](O)[C@H](O)[C@@H]1O)CO |
| Title of publication | Crystal structure of β-D,L-allose |
| Authors of publication | Ishii, Tomohiko; Senoo, Tatsuya; Kozakai, Taro; Fukada, Kazuhiro; Sakane, Genta |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o139 |
| a | 4.98211 ± 0.0001 Å |
| b | 12.5624 ± 0.0003 Å |
| c | 11.8156 ± 0.0003 Å |
| α | 90° |
| β | 91.1262 ± 0.0014° |
| γ | 90° |
| Cell volume | 739.36 ± 0.03 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019828.cif 2019828.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019828.cif 2019828.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019828.cif 2019828.hkl |
| 130253 | 2015-02-01 | cif/ hkl/ Adding structures of 2019828 via cif-deposit CGI script. |
2019828.cif 2019828.hkl |
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Users of the data should acknowledge the original authors of the
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