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Information card for entry 1543013
Preview
| Coordinates | 1543013.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H17 F3 O S |
|---|---|
| Calculated formula | C26 H17 F3 O S |
| 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 | 10.9922 ± 0.0006 Å |
| b | 34.479 ± 0.002 Å |
| c | 11.1612 ± 0.0005 Å |
| α | 90° |
| β | 94.851 ± 0.004° |
| γ | 90° |
| Cell volume | 4214.9 ± 0.4 Å3 |
| Cell temperature | 293.6 ± 0.1 K |
| Ambient diffraction temperature | 293.6 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.1456 |
| Residual factor for significantly intense reflections | 0.0714 |
| Weighted residual factors for significantly intense reflections | 0.16 |
| Weighted residual factors for all reflections included in the refinement | 0.2072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71 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. |
1543013.cif |
| 181404 | 2016-04-04 | cif/ Adding structures of 1543013 via cif-deposit CGI script. |
1543013.cif |
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Users of the data should acknowledge the original authors of the
structural data.