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Information card for entry 1555064
Preview
| Coordinates | 1555064.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H20 F4 O2 |
|---|---|
| Calculated formula | C24 H20 F4 O2 |
| SMILES | Fc1cc2c([C@@](c3ccccc3)(C[C@@H]2c2cc(OC)c(OC)cc2)C(F)(F)F)cc1.Fc1cc2c([C@](c3ccccc3)(C[C@H]2c2cc(OC)c(OC)cc2)C(F)(F)F)cc1 |
| Title of publication | TfOH-promoted transformation of TMS-ethers of diarylsubstituted CF3-allyl alcohols with arenes into CF3-indanes |
| Authors of publication | Zerov, Aleksey V.; Bulova, Anastasia A.; Khoroshilova, Olesya V.; Vasilyev, Aleksander V. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 18 |
| Pages of publication | 3264 |
| a | 8.7646 ± 0.0001 Å |
| b | 10.6788 ± 0.0002 Å |
| c | 20.8962 ± 0.0003 Å |
| α | 90° |
| β | 94.821 ± 0.001° |
| γ | 90° |
| Cell volume | 1948.87 ± 0.05 Å3 |
| Cell temperature | 100 ± 3 K |
| Ambient diffraction temperature | 100 ± 3 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555064.cif |
| 238302 | 2019-11-24 | cif/ Adding structures of 1555062, 1555063, 1555064, 1555065, 1555066, 1555067, 1555068, 1555069, 1555070, 1555071, 1555072, 1555073, 1555074, 1555075, 1555076 via cif-deposit CGI script. |
1555064.cif |
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Users of the data should acknowledge the original authors of the
structural data.