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Information card for entry 7241143
Preview
| Coordinates | 7241143.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 N2 O S |
|---|---|
| Calculated formula | C14 H12 N2 O S |
| SMILES | S(c1c[nH]c2ncccc12)c1ccc(OC)cc1 |
| Title of publication | Regioselective C–H sulfenylation of N-sulfonyl protected 7-azaindoles promoted by TBAI: a rapid synthesis of 3-thio-7-azaindoles |
| Authors of publication | Hu, Jingyan; Ji, Xiaoming; Hao, Shuai; Zhao, Mingqin; Lai, Miao; Ren, Tianbao; Xi, Gaolei; Wang, Erbin; Wang, Juanjuan; Wu, Zhiyong |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 53 |
| Pages of publication | 31819 - 31823 |
| a | 14.7203 ± 0.0009 Å |
| b | 5.3408 ± 0.0003 Å |
| c | 16.4985 ± 0.0009 Å |
| α | 90° |
| β | 106.533 ± 0.006° |
| γ | 90° |
| Cell volume | 1243.46 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.064 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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 |
|---|---|---|---|
| 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. |
7241143.cif |
| 258007 | 2020-10-06 | cif/ Updating files of 7241143 Original log message: Adding full bibliography for 7241143.cif. |
7241143.cif |
| 255710 | 2020-08-28 | cif/ Adding structures of 7241143 via cif-deposit CGI script. |
7241143.cif |
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Users of the data should acknowledge the original authors of the
structural data.