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Information card for entry 2242711
Preview
| Coordinates | 2242711.cif |
|---|---|
| Structure factors | 2242711.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>trans</i>-3-Benzoyl-2,2-diphenyl-4-(trifluoromethyl)tetrahydrothiophene |
|---|---|
| Formula | C24 H19 F3 O S |
| Calculated formula | C24 H19 F3 O S |
| SMILES | S1C([C@H]([C@H](C(F)(F)F)C1)C(=O)c1ccccc1)(c1ccccc1)c1ccccc1.S1C([C@@H]([C@@H](C(F)(F)F)C1)C(=O)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Chemo- and regioselective [3~+~2]-cycloadditions of thiocarbonyl ylides: crystal structures of <i>trans</i>-8-benzoyl-1,1,3,3-tetramethyl-7-trifluoromethyl-5-thiaspiro[3.4]octan-2-one and <i>trans</i>-3-benzoyl-2,2-diphenyl-4-(trifluoromethyl)tetrahydrothiophene |
| Authors of publication | Linden, Anthony; Mlostoń, Grzegorz; Grzelak, Paulina; Heimgartner, Heinz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1705 - 1709 |
| a | 7.4578 ± 0.0001 Å |
| b | 17.6162 ± 0.0003 Å |
| c | 14.5634 ± 0.0002 Å |
| α | 90° |
| β | 92.6805 ± 0.0009° |
| γ | 90° |
| Cell volume | 1911.22 ± 0.05 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0737 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242711.cif 2242711.hkl |
| 211855 | 2018-11-08 | cif/ hkl/ Adding structures of 2242710, 2242711 via cif-deposit CGI script. |
2242711.cif 2242711.hkl |
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