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Information card for entry 2241992
Preview
| Coordinates | 2241992.cif |
|---|---|
| Structure factors | 2241992.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (3a<i>R</i>,3'a<i>R</i>,7a<i>S</i>,7'a<i>S</i>)-2,2,2',2'-Tetramethyl-3a,6,7,7a,3'a,6',7',7'a-octahydro-4,4'-bi[1,3-benzodioxolyl] |
|---|---|
| Formula | C18 H26 O4 |
| Calculated formula | C18 H26 O4 |
| SMILES | C1CC=C(C2=CCC[C@H]3[C@@H]2OC(C)(C)O3)[C@H]2OC(C)(C)O[C@@H]12 |
| Title of publication | Crystal structure and absolute configuration of (3a<i>R</i>,3'a<i>R</i>,7a<i>S</i>,7'a<i>S</i>)-2,2,2',2'-tetramethyl-3a,6,7,7a,3'a,6',7',7'a-octahydro-4,4'-bi[1,3-benzodioxolyl], obtained from a Pd-catalyzed homocoupling reaction |
| Authors of publication | Macías, Mario A.; Pandolfi, Enrique; Schapiro, Valeria; Silveira, Gustavo P.; Vilela, Guilherme D.; Suescun, Leopoldo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 81 - 84 |
| a | 6.2927 ± 0.0007 Å |
| b | 17.9903 ± 0.0019 Å |
| c | 7.2991 ± 0.0008 Å |
| α | 90° |
| β | 95.216 ± 0.004° |
| γ | 90° |
| Cell volume | 822.89 ± 0.16 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0281 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.0711 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2241992.cif 2241992.hkl |
| 189330 | 2016-12-23 | cif/ hkl/ Adding structures of 2241992 via cif-deposit CGI script. |
2241992.cif 2241992.hkl |
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