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Information card for entry 1543527
Preview
| Coordinates | 1543527.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H15 N O2 S |
|---|---|
| Calculated formula | C20 H15 N O2 S |
| SMILES | S(=O)(=O)(c1c2c([nH]c1c1ccccc1)cccc2)c1ccccc1 |
| Title of publication | tert-Butyl Hydroperoxide (TBHP)-Initiated Vicinal Sulfonamination of Alkynes: A Radical Annulation toward 3-Sulfonylindoles. |
| Authors of publication | Chen, Fei; Meng, Qiang; Han, Shang-Qing; Han, Bing |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 14 |
| Pages of publication | 3330 - 3333 |
| a | 10.7582 ± 0.0003 Å |
| b | 15.1305 ± 0.0005 Å |
| c | 20.2832 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3301.64 ± 0.18 Å3 |
| Cell temperature | 294.59 ± 0.1 K |
| Ambient diffraction temperature | 294.59 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0662 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543527.cif |
| 184982 | 2016-08-05 | cif/ Updating files of 1543527 Original log message: Adding full bibliography for 1543527.cif. |
1543527.cif |
| 183913 | 2016-06-25 | cif/ Adding structures of 1543527 via cif-deposit CGI script. |
1543527.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.