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Information card for entry 1559812
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| Coordinates | 1559812.cif |
|---|---|
| Structure factors | 1559812.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl α-<i>L</i>-sorboside |
|---|---|
| Formula | C8 H16 O6 |
| Calculated formula | C8 H16 O6 |
| SMILES | OC[C@@]1(OCC)OC[C@H](O)[C@@H](O)[C@@H]1O |
| Title of publication | Ethyl α-<small>L</small>-sorboside |
| Authors of publication | Nagayama, Natsumi; Taniguchi, Norito; Matsumoto, Mao; Takeshita, Kei; Ishii, Tomohiko |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 12 |
| Pages of publication | x201625 |
| a | 6.8203 ± 0.0008 Å |
| b | 8.6934 ± 0.001 Å |
| c | 15.865 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 940.66 ± 0.19 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0398 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0891 |
| Weighted residual factors for all reflections included in the refinement | 0.0904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 260019 (current) | 2020-12-19 | cif/ hkl/ Adding structures of 1559812 via cif-deposit CGI script. |
1559812.cif 1559812.hkl |
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