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Information card for entry 7240560
Preview
| Coordinates | 7240560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H9 N O2 S |
|---|---|
| Calculated formula | C14 H9 N O2 S |
| SMILES | s1c2ccccc2c(N(=O)=O)c1c1ccccc1 |
| Title of publication | K2S2O8-mediated radical cyclisation of 2-alkynylthioanisoles or -selenoanisoles: a green and regioselective route to 3-nitrobenzothiophenes and benzoselenophenes |
| Authors of publication | Lu, Shi-Chao; Wu, Botao; Zhang, Shi-Peng; Gong, Ya-Ling; Xu, Shu |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 32 |
| Pages of publication | 19083 - 19087 |
| a | 6.207 ± 0.0002 Å |
| b | 17.4113 ± 0.0006 Å |
| c | 10.8693 ± 0.0004 Å |
| α | 90° |
| β | 99.503 ± 0.001° |
| γ | 90° |
| Cell volume | 1158.55 ± 0.07 Å3 |
| Cell temperature | 178 ± 2 K |
| Ambient diffraction temperature | 178.27 K |
| Number of distinct elements | 5 |
| 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 | 0.0558 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1424 |
| Weighted residual factors for all reflections included in the refinement | 0.1441 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240560.cif |
| 257998 | 2020-10-06 | cif/ Updating files of 7240560 Original log message: Adding full bibliography for 7240560.cif. |
7240560.cif |
| 252203 | 2020-05-20 | cif/ Adding structures of 7240560 via cif-deposit CGI script. |
7240560.cif |
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Users of the data should acknowledge the original authors of the
structural data.