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Information card for entry 4038607
Preview
| Coordinates | 4038607.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H19 I O2 S2 |
|---|---|
| Calculated formula | C21 H19 I O2 S2 |
| Title of publication | One-Pot Synthesis of 2,4-Diacyl Thiophenes from α-Oxo Ketene Dithioacetals and Propargylic Alcohols. |
| Authors of publication | Jian, Xue; Bai, Li-Gang; Zhang, Liang; Zhou, Yue; Lin, Xiao-Long; Mou, Neng-Jie; Xiao, Dong-Rong; Luo, Qun-Li |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 9.1035 ± 0.0003 Å |
| b | 9.7637 ± 0.0003 Å |
| c | 13.8594 ± 0.0004 Å |
| α | 94.342 ± 0.002° |
| β | 106.336 ± 0.002° |
| γ | 116.57 ± 0.003° |
| Cell volume | 1027.74 ± 0.07 Å3 |
| Cell temperature | 295.9 ± 0.3 K |
| Ambient diffraction temperature | 295.9 ± 0.3 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0676 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.1721 |
| Weighted residual factors for all reflections included in the refinement | 0.1763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254589 (current) | 2020-07-26 | cif/ Adding structures of 4038607 via cif-deposit CGI script. |
4038607.cif |
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Users of the data should acknowledge the original authors of the
structural data.