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Information card for entry 1543001
Preview
| Coordinates | 1543001.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H13 N O S2 |
|---|---|
| Calculated formula | C16 H13 N O S2 |
| SMILES | S(=O)(/C(=C\c1sc2c(n1)cccc2)c1ccccc1)C |
| Title of publication | Palladium-Catalyzed Regio- and Stereoselective Carbothiolation of Terminal Alkynes with Azolyl Sulfides. |
| Authors of publication | Iwasaki, Masayuki; Topolovčan, Nikola; Hu, Hao; Nishimura, Yugo; Gagnot, Glwadys; Na Nakorn, Rungsaeng; Yuvacharaskul, Ramida; Nakajima, Kiyohiko; Nishihara, Yasushi |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 7 |
| Pages of publication | 1642 - 1645 |
| a | 11.33 ± 0.005 Å |
| b | 7.224 ± 0.003 Å |
| c | 17.293 ± 0.01 Å |
| α | 90° |
| β | 98.28 ± 0.02° |
| γ | 90° |
| Cell volume | 1400.6 ± 1.2 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| 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 | 0.0433 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections included in the refinement | 0.0946 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71075 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. |
1543001.cif |
| 181392 | 2016-04-04 | cif/ Adding structures of 1543001 via cif-deposit CGI script. |
1543001.cif |
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Users of the data should acknowledge the original authors of the
structural data.