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Information card for entry 4518242
Preview
| Coordinates | 4518242.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H20 F N O5 S |
|---|---|
| Calculated formula | C25 H20 F N O5 S |
| Title of publication | Modular Synthesis of Medium-Sized Fluorinated and Nonfluorinated Heterocyclic Lactones by Sequential CN-Bond-Cleaving Ring Expansion under Pd Catalysis |
| Authors of publication | Uno, Hiroto; Kawai, Koki; Shiro, Motoo; Shibata, Norio |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Pages of publication | 14117 - 14126 |
| a | 16.6287 ± 0.001 Å |
| b | 9.5046 ± 0.0005 Å |
| c | 14.4444 ± 0.0008 Å |
| α | 90° |
| β | 109.835 ± 0.008° |
| γ | 90° |
| Cell volume | 2147.5 ± 0.2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 6 |
| 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 | 0.1369 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4518242.cif |
| 259188 | 2020-11-20 | cif/ Adding structures of 4518242 via cif-deposit CGI script. |
4518242.cif |
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Users of the data should acknowledge the original authors of the
structural data.