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Information card for entry 2241142
Preview
| Coordinates | 2241142.cif |
|---|---|
| Structure factors | 2241142.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3a,6,6,9a-Tetramethyldodecahydronaphtho[2,1-<i>b</i>]furan-2-ol |
|---|---|
| Formula | C16 H28 O2 |
| Calculated formula | C16 H28 O2 |
| SMILES | [C@H]12[C@](CC[C@@H]3[C@]1(C)CCCC3(C)C)(C)O[C@H](C2)O |
| Title of publication | Crystal structure of 3a,6,6,9a-tetramethyldodecahydronaphtho[2,1-<i>b</i>]furan-2-ol |
| Authors of publication | Shi, Xin-Wei; Li, Sheng-Kun; Li, Dang-Dang; Lu, Qiang-Qiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o710 - o711 |
| a | 7.1675 ± 0.0008 Å |
| b | 11.2654 ± 0.0013 Å |
| c | 18.144 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1465 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0545 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1206 |
| Weighted residual factors for all reflections included in the refinement | 0.1272 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| 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. |
2241142.cif 2241142.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241142.cif 2241142.hkl |
| 158391 | 2015-09-26 | cif/ hkl/ Adding structures of 2241142 via cif-deposit CGI script. |
2241142.cif 2241142.hkl |
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Users of the data should acknowledge the original authors of the
structural data.