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Information card for entry 1555070
Preview
| Coordinates | 1555070.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H23 F3 |
|---|---|
| Calculated formula | C25 H23 F3 |
| SMILES | FC(F)(F)[C@@]1(c2c([C@@H](c3ccccc3)C1)c(c(cc2C)C)C)c1ccccc1.FC(F)(F)[C@]1(c2c([C@H](c3ccccc3)C1)c(c(cc2C)C)C)c1ccccc1 |
| 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 | 10.5544 ± 0.0004 Å |
| b | 15.4584 ± 0.0006 Å |
| c | 12.2743 ± 0.0004 Å |
| α | 90° |
| β | 102.702 ± 0.004° |
| γ | 90° |
| Cell volume | 1953.59 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0489 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1555070.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. |
1555070.cif |
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Users of the data should acknowledge the original authors of the
structural data.