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Information card for entry 4514727
Preview
| Coordinates | 4514727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H14 F N O4 S |
|---|---|
| Calculated formula | C17 H14 F N O4 S |
| SMILES | S(=O)(=O)(c1ccc(F)cc1)c1c2cc(OC)c(OC)cc2ncc1 |
| Title of publication | Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis |
| Authors of publication | Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 5 |
| Pages of publication | 4015 |
| a | 7.5118 ± 0.0004 Å |
| b | 8.3229 ± 0.0005 Å |
| c | 12.1237 ± 0.0008 Å |
| α | 84.045 ± 0.005° |
| β | 88.396 ± 0.005° |
| γ | 77.487 ± 0.005° |
| Cell volume | 735.96 ± 0.08 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0393 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0837 |
| Weighted residual factors for all reflections included in the refinement | 0.0837 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation probe | x-ray |
| 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. |
4514727.cif |
| 219892 | 2019-10-28 | cif/ Adding structures of 4514727 via cif-deposit CGI script. |
4514727.cif |
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Users of the data should acknowledge the original authors of the
structural data.