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Information card for entry 4029625
Preview
| Coordinates | 4029625.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H15 F O3 S |
|---|---|
| Calculated formula | C16 H15 F O3 S |
| SMILES | S(=O)(=O)(OC(=C(F)\C)\c1ccccc1)c1ccc(cc1)C |
| Title of publication | Enantioselective Pd-Catalyzed Allylation of Acyclic α-Fluorinated Ketones. |
| Authors of publication | Wang, Wengui; Shen, Haiming; Wan, Xiao-Long; Chen, Qing-Yun; Guo, Yong |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 13 |
| Pages of publication | 6347 - 6353 |
| a | 9.4436 ± 0.0015 Å |
| b | 9.3132 ± 0.0016 Å |
| c | 17.109 ± 0.003 Å |
| α | 90° |
| β | 93.774 ± 0.004° |
| γ | 90° |
| Cell volume | 1501.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0716 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029625.cif |
| 178475 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/96. |
4029625.cif |
| 119169 | 2014-07-05 | cif/ Updating files of 4029625 Original log message: Adding full bibliography for 4029625.cif. |
4029625.cif |
| 117899 | 2014-06-20 | cif/ Adding structures of 4029625 via cif-deposit CGI script. |
4029625.cif |
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Users of the data should acknowledge the original authors of the
structural data.