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Information card for entry 7129388
Preview
| Coordinates | 7129388.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H19 I N2 O5 S |
|---|---|
| Calculated formula | C23 H19 I N2 O5 S |
| SMILES | Ic1c2nn(c3ccc(cc3)C(=O)OCC)cc2c(OS(=O)(=O)c2ccc(cc2)C)cc1 |
| Title of publication | Remote Difunctionalization of 2H-Indazoles Using Koser’s Reagents |
| Authors of publication | Hajra, Alakananda; Bhattacharjee, Suvam; Laru, Sudip |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 8.5871 ± 0.0006 Å |
| b | 22.0393 ± 0.0015 Å |
| c | 11.572 ± 0.0007 Å |
| α | 90° |
| β | 90.532 ± 0.002° |
| γ | 90° |
| Cell volume | 2189.9 ± 0.3 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 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 | 0.0281 |
| Residual factor for significantly intense reflections | 0.0235 |
| Weighted residual factors for significantly intense reflections | 0.052 |
| Weighted residual factors for all reflections included in the refinement | 0.0549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271448 (current) | 2021-12-16 | cif/ Adding structures of 7129388 via cif-deposit CGI script. |
7129388.cif |
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Users of the data should acknowledge the original authors of the
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