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Information card for entry 1555074
Preview
| Coordinates | 1555074.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H15 Cl2 F3 |
|---|---|
| Calculated formula | C22 H15 Cl2 F3 |
| SMILES | Clc1c(Cl)ccc([C@H]2c3c([C@](c4ccccc4)(C2)C(F)(F)F)cccc3)c1.Clc1c(Cl)ccc([C@@H]2c3c([C@@](c4ccccc4)(C2)C(F)(F)F)cccc3)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 | 21.8668 ± 0.0005 Å |
| b | 10.36934 ± 0.00016 Å |
| c | 18.0539 ± 0.0004 Å |
| α | 90° |
| β | 113.947 ± 0.003° |
| γ | 90° |
| Cell volume | 3741.25 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/c 1 |
| Hall space group symbol | -I 2yc |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
1555074.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. |
1555074.cif |
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Users of the data should acknowledge the original authors of the
structural data.