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Information card for entry 4034523
Preview
| Coordinates | 4034523.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H15 F O2 S |
|---|---|
| Calculated formula | C19 H15 F O2 S |
| SMILES | S(=O)(=O)(c1ccccc1)CC(=C\c1cc2c(cc1)cccc2)\F |
| Title of publication | Palladium-Catalyzed Ring-Opening Coupling of <i>gem</i>-Difluorocyclopropanes for the Construction of 2-Fluoroallylic Sulfones. |
| Authors of publication | Ni, Jiabin; Nishonov, Bekzod; Pardaev, Azizbek; Zhang, Ao |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 21 |
| Pages of publication | 13646 - 13654 |
| a | 8.521 ± 0.002 Å |
| b | 5.6665 ± 0.0013 Å |
| c | 32.043 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1547.2 ± 0.7 Å3 |
| Cell temperature | 220 K |
| Ambient diffraction temperature | 220 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0864 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4034523.cif |
| 223028 | 2019-11-04 | cif/ Adding structures of 4034523 via cif-deposit CGI script. |
4034523.cif |
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Users of the data should acknowledge the original authors of the
structural data.