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Information card for entry 7242251
Preview
| Coordinates | 7242251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 Br N3 O2 S |
|---|---|
| Calculated formula | C14 H12 Br N3 O2 S |
| SMILES | c1c2c(c(ccc2NS(=O)(=O)c2ccc(cc2)C)Br)[nH]n1 |
| Title of publication | A regioselective C7 bromination and C7 palladium-catalyzed Suzuki–Miyaura cross-coupling arylation of 4-substituted NH-free indazoles |
| Authors of publication | Boujdi, Khalid; El Brahmi, Nabil; Graton, Jérôme; Dubreuil, Didier; Collet, Sylvain; Mathé-Allainmat, Monique; Akssira, Mohamed; Lebreton, Jacques; El Kazzouli, Saïd |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 7107 - 7114 |
| a | 14.3718 ± 0.0004 Å |
| b | 5.0528 ± 0.0002 Å |
| c | 19.9057 ± 0.0006 Å |
| α | 90° |
| β | 92.002 ± 0.002° |
| γ | 90° |
| Cell volume | 1444.63 ± 0.08 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.038 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0909 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| 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. |
7242251.cif |
| 261879 | 2021-02-11 | cif/ Adding structures of 7242251 via cif-deposit CGI script. |
7242251.cif |
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Users of the data should acknowledge the original authors of the
structural data.