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Information card for entry 4514435
Preview
| Coordinates | 4514435.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H19 F O2 S |
|---|---|
| Calculated formula | C24 H19 F O2 S |
| SMILES | FS(=O)(=O)C[C@H](/C=C/c1ccccc1)c1cc2ccccc2c2c1cccc2 |
| Title of publication | Rh(I)–Diene-Catalyzed Addition of (Hetero)aryl Functionality to 1,3-Dienylsulfonyl Fluorides Achieving Exclusive Regioselectivity and High Enantioselectivity: Generality and Mechanism |
| Authors of publication | Moku, Balakrishna; Fang, Wan-Yin; Leng, Jing; Kantchev, Eric Assen B.; Qin, Hua-Li |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Pages of publication | 10477 |
| a | 5.101 ± 0.0005 Å |
| b | 15.6195 ± 0.0014 Å |
| c | 23.695 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1887.9 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1417 |
| Residual factor for significantly intense reflections | 0.0942 |
| Weighted residual factors for significantly intense reflections | 0.211 |
| Weighted residual factors for all reflections included in the refinement | 0.2387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514435.cif |
| 219537 | 2019-10-28 | cif/ Adding structures of 4514435 via cif-deposit CGI script. |
4514435.cif |
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Users of the data should acknowledge the original authors of the
structural data.