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Information card for entry 1543014
Preview
| Coordinates | 1543014.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H20 Cl3 F3 O3 S |
|---|---|
| Calculated formula | C25 H20 Cl3 F3 O3 S |
| SMILES | ClC(Cl)Cl.S(C1=CC(Oc2c1cccc2)(c1ccccc1OC)c1ccccc1OC)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 | 9.3849 ± 0.0005 Å |
| b | 19.4808 ± 0.0011 Å |
| c | 14.2431 ± 0.0006 Å |
| α | 90° |
| β | 93.135 ± 0.004° |
| γ | 90° |
| Cell volume | 2600.1 ± 0.2 Å3 |
| Cell temperature | 273.77 ± 0.1 K |
| Ambient diffraction temperature | 273.77 ± 0.1 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 | 0.2045 |
| Residual factor for significantly intense reflections | 0.0827 |
| Weighted residual factors for significantly intense reflections | 0.1962 |
| Weighted residual factors for all reflections included in the refinement | 0.2749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.963 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1543014.cif |
| 181405 | 2016-04-04 | cif/ Adding structures of 1543014 via cif-deposit CGI script. |
1543014.cif |
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Users of the data should acknowledge the original authors of the
structural data.