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Information card for entry 4514721
Preview
| Coordinates | 4514721.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H15 Cl N2 O4 S |
|---|---|
| Calculated formula | C17 H15 Cl N2 O4 S |
| SMILES | S(=O)(=O)(c1nc(Cl)nc2c1cc(OC)c(OC)c2)c1ccc(cc1)C |
| 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 | 10.7209 ± 0.0002 Å |
| b | 11.7327 ± 0.0002 Å |
| c | 13.2944 ± 0.0003 Å |
| α | 90° |
| β | 97.17 ± 0.002° |
| γ | 90° |
| Cell volume | 1659.16 ± 0.06 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections included in the refinement | 0.0819 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| 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. |
4514721.cif |
| 219886 | 2019-10-28 | cif/ Adding structures of 4514721 via cif-deposit CGI script. |
4514721.cif |
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Users of the data should acknowledge the original authors of the
structural data.