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Information card for entry 7228288
Preview
| Coordinates | 7228288.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H28 O2 |
|---|---|
| Calculated formula | C22 H28 O2 |
| SMILES | O(c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC=C)C)C=C |
| Title of publication | A solid acetylene reagent with enhanced reactivity: fluoride-mediated functionalization of alcohols and phenols |
| Authors of publication | Werner, Georg; Rodygin, Konstantin S.; Kostin, Anton A.; Gordeev, Evgeniy G.; Kashin, Alexey S.; Ananikov, Valentine P. |
| Journal of publication | Green Chem. |
| Year of publication | 2017 |
| a | 7.7777 ± 0.0004 Å |
| b | 13.5678 ± 0.0007 Å |
| c | 16.7615 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1768.78 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0475 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196894 (current) | 2017-05-23 | cif/ Adding structures of 7228288, 7228289 via cif-deposit CGI script. |
7228288.cif |
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