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Information card for entry 2243411
Preview
| Coordinates | 2243411.cif |
|---|---|
| Structure factors | 2243411.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-(Octyloxy)hexahydrofuro[3,2-<i>b</i>]furan-3-ol |
|---|---|
| Formula | C14 H26 O4 |
| Calculated formula | C14 H26 O4 |
| SMILES | O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OCCCCCCCC |
| Title of publication | 2-<i>O</i>-Monoalkyl isosorbide ethers with C8, C10, C12 and C14 chain lengths |
| Authors of publication | Geburtig, Felix; Vill, Volkmar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| Pages of publication | 924 - 928 |
| a | 7.0008 ± 0.0013 Å |
| b | 5.5112 ± 0.001 Å |
| c | 18.544 ± 0.003 Å |
| α | 90° |
| β | 100.155 ± 0.004° |
| γ | 90° |
| Cell volume | 704.3 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0493 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2243411.cif 2243411.hkl |
| 252482 | 2020-05-30 | cif/ hkl/ Adding structures of 2243411, 2243412, 2243413, 2243414 via cif-deposit CGI script. |
2243411.cif 2243411.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.