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Information card for entry 1554895
Preview
| Coordinates | 1554895.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6-ethyl-3-nitro-1-tosyl-1H-indazole |
|---|---|
| Formula | C16 H15 N3 O4 S |
| Calculated formula | C16 H15 N3 O4 S |
| SMILES | S(=O)(=O)(n1nc(N(=O)=O)c2c1cc(cc2)CC)c1ccc(cc1)C |
| Title of publication | Palladium-catalyzed direct C–H nitration and intramolecular C–H functionalization for the synthesis of 3-nitro-1-(phenylsulfonyl)-1H-indazole derivatives |
| Authors of publication | Wang, Guodong; Sun, Jian; Wang, Kai; Han, Junfen; Li, Hongshuang; Duan, Guiyun; You, Guirong; Li, Furong; Xia, Chengcai |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 1608 |
| a | 14.05 ± 0.0011 Å |
| b | 8.3338 ± 0.0006 Å |
| c | 14.2852 ± 0.0011 Å |
| α | 90° |
| β | 101.509 ± 0.001° |
| γ | 90° |
| Cell volume | 1639 ± 0.2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0499 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.1132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554895.cif |
| 238185 | 2019-11-24 | cif/ Adding structures of 1554895 via cif-deposit CGI script. |
1554895.cif |
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Users of the data should acknowledge the original authors of the
structural data.