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Information card for entry 7126356
Preview
| Coordinates | 7126356.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H8 N2 S2 |
|---|---|
| Calculated formula | C12 H8 N2 S2 |
| SMILES | s1ncc(c2cc(c3csnc3)ccc2)c1 |
| Title of publication | Access to 4-substituted isothiazoles through three-component cascade annulation and their application in C-H activation. |
| Authors of publication | Huang, Guoling; Li, Jian; Ji, Xiaoliang; Chen, Lu; Liu, Qiang; Chen, Xiuwen; Huang, Yubing; Li, Yibiao |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 43 |
| Pages of publication | 5763 - 5766 |
| a | 6.0865 ± 0.001 Å |
| b | 17.576 ± 0.004 Å |
| c | 20.351 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2177.1 ± 0.7 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.096 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.164 |
| Weighted residual factors for all reflections included in the refinement | 0.1832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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 |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126356.cif |
| 252694 | 2020-06-05 | cif/ Updating files of 7126356, 7126357, 7126358 Original log message: Adding full bibliography for 7126356--7126358.cif. |
7126356.cif |
| 250516 | 2020-04-09 | cif/ Adding structures of 7126356, 7126357, 7126358 via cif-deposit CGI script. |
7126356.cif |
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Users of the data should acknowledge the original authors of the
structural data.