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Information card for entry 4031504
Preview
| Coordinates | 4031504.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H21 F3 |
|---|---|
| Calculated formula | C20 H21 F3 |
| SMILES | FC(F)(F)[C@H]1c2c(cc(c(C)c2[C@@H](c2ccc(cc2)C)C1)C)C.FC(F)(F)[C@@H]1c2c(cc(c(C)c2[C@H](c2ccc(cc2)C)C1)C)C |
| Title of publication | Acid-Promoted Reaction of Trifluoromethylated Allyl Alcohols with Arenes. Stereoselective Synthesis of CF3-Alkenes and CF3-Indanes. |
| Authors of publication | Kazakova, Anna N.; Iakovenko, Roman O.; Boyarskaya, Irina A.; Nenajdenko, Valentine G.; Vasilyev, Aleksander V. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 19 |
| Pages of publication | 9506 - 9517 |
| a | 8.7135 ± 0.0003 Å |
| b | 13.2562 ± 0.0004 Å |
| c | 14.5624 ± 0.0005 Å |
| α | 90° |
| β | 105.533 ± 0.004° |
| γ | 90° |
| Cell volume | 1620.64 ± 0.1 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0517 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.0995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031504.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4031504.cif |
| 160554 | 2015-10-06 | cif/ Updating files of 4031504 Original log message: Adding full bibliography for 4031504.cif. |
4031504.cif |
| 156338 | 2015-09-16 | cif/ Adding structures of 4031504 via cif-deposit CGI script. |
4031504.cif |
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