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Information card for entry 7156812
Preview
| Coordinates | 7156812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H17 N3 O S |
|---|---|
| Calculated formula | C18 H17 N3 O S |
| Title of publication | Nickel(ii)-catalyzed C(sp<sup>2</sup>)-H sulfuration/annulation with elemental sulfur: selective access to benzoisothiazolones. |
| Authors of publication | Guo, Jun-Ru; Gong, Jun-Fang; Song, Mao-Ping |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2019 |
| Journal volume | 17 |
| Journal issue | 20 |
| Pages of publication | 5029 - 5037 |
| a | 12.3938 ± 0.0004 Å |
| b | 14.5761 ± 0.0008 Å |
| c | 18.8153 ± 0.0011 Å |
| α | 79.216 ± 0.005° |
| β | 89.365 ± 0.004° |
| γ | 75.485 ± 0.004° |
| Cell volume | 3230.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0959 |
| Residual factor for significantly intense reflections | 0.0787 |
| Weighted residual factors for significantly intense reflections | 0.2182 |
| Weighted residual factors for all reflections included in the refinement | 0.2302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7156812.cif |
| 225181 | 2019-11-08 | cif/ Updating files of 7156812 Original log message: Adding full bibliography for 7156812.cif. |
7156812.cif |
| 214815 | 2019-04-27 | cif/ Adding structures of 7156812 via cif-deposit CGI script. |
7156812.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.