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Information card for entry 1543012
Preview
| Coordinates | 1543012.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H20 F5 N O2 S2 |
|---|---|
| Calculated formula | C29 H20 F5 N O2 S2 |
| SMILES | S(C1=CC(N(S(=O)(=O)c2ccc(cc2)C)c2c1cccc2)(c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F |
| Title of publication | BF3·OEt2-AgSCF3 Mediated Trifluoromethylthiolation/Cascade Cyclization of Propynols: Synthesis of 4-((Trifluoromethyl)thio)-2H-chromene and 4-((Trifluoromethyl)thio)-1,2-dihydroquinoline Derivatives. |
| Authors of publication | Qiu, Yi-Feng; Song, Xian-Rong; Li, Ming; Zhu, Xin-Yu; Wang, An-Qi; Yang, Fang; Han, Ya-Ping; Zhang, Heng-Rui; Jin, Dong-Po; Li, Ying-Xiu; Liang, Yong-Min |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 7 |
| Pages of publication | 1514 - 1517 |
| a | 19.4188 ± 0.0008 Å |
| b | 11.5902 ± 0.0004 Å |
| c | 22.8272 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5137.7 ± 0.3 Å3 |
| Cell temperature | 293.6 ± 0.1 K |
| Ambient diffraction temperature | 293.6 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.0982 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1378 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71 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. |
1543012.cif |
| 181403 | 2016-04-04 | cif/ Adding structures of 1543012 via cif-deposit CGI script. |
1543012.cif |
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Users of the data should acknowledge the original authors of the
structural data.