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Information card for entry 7153646
Preview
| Coordinates | 7153646.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H16 I N O2 S |
|---|---|
| Calculated formula | C16 H16 I N O2 S |
| SMILES | Ic1cc2c3c(S(=O)(=O)N(c2cc1C)CC)ccc(c3)C |
| Title of publication | Synthesis of benzosultams via an intramolecular sp2 C-H bond amination reaction of o-arylbenzenesulfonamides under metal-free conditions. |
| Authors of publication | Li, Yuewen; Ding, Qiuping; Qiu, Guanyinsheng; Wu, Jie |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2014 |
| Journal volume | 12 |
| Journal issue | 1 |
| Pages of publication | 149 - 155 |
| a | 12.46 ± 0.005 Å |
| b | 7.632 ± 0.003 Å |
| c | 17.002 ± 0.006 Å |
| α | 90° |
| β | 91.153 ± 0.006° |
| γ | 90° |
| Cell volume | 1616.5 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0804 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1569 |
| Weighted residual factors for all reflections included in the refinement | 0.1747 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153646.cif |
| 180322 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/36. |
7153646.cif |
| 105754 | 2014-03-12 | cif/ Adding structures of 7153646, 7153647 via cif-deposit CGI script. |
7153646.cif |
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Users of the data should acknowledge the original authors of the
structural data.