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Information card for entry 1555076
Preview
| Coordinates | 1555076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H23 F3 O2 |
|---|---|
| Calculated formula | C25 H23 F3 O2 |
| SMILES | FC(F)(F)[C@@]1(c2c(cc(cc2)C)[C@H](c2ccccc2)C1)c1ccc(OC)c(OC)c1.FC(F)(F)[C@]1(c2c(cc(cc2)C)[C@@H](c2ccccc2)C1)c1ccc(OC)c(OC)c1 |
| 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 | 11.5733 ± 0.0002 Å |
| b | 18.729 ± 0.0004 Å |
| c | 19.4741 ± 0.0004 Å |
| α | 90° |
| β | 105.635 ± 0.002° |
| γ | 90° |
| Cell volume | 4064.94 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
1555076.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. |
1555076.cif |
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Users of the data should acknowledge the original authors of the
structural data.