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Information card for entry 1555012
Preview
| Coordinates | 1555012.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H11 F3 N2 O S |
|---|---|
| Calculated formula | C8 H11 F3 N2 O S |
| SMILES | S(C(C(=O)N(C)C)(CC(F)(F)F)C)C#N |
| Title of publication | Copper-Catalyzed Intermolecular Trifluoromethylthiocyanation of Alkenes: Convenient Access to CF3-Containing Alkyl Thiocyanates. |
| Authors of publication | Liang, Zhaoli; Wang, Fei; Chen, Pinhong; Liu, Guosheng |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 10 |
| Pages of publication | 2438 - 2441 |
| a | 8.4044 ± 0.0011 Å |
| b | 11.3774 ± 0.0015 Å |
| c | 11.5451 ± 0.0015 Å |
| α | 90° |
| β | 96.16 ± 0.003° |
| γ | 90° |
| Cell volume | 1097.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0661 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1531 |
| Weighted residual factors for all reflections included in the refinement | 0.1617 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238271 (current) | 2019-11-24 | cif/ Adding structures of 1555012 via cif-deposit CGI script. |
1555012.cif |
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Users of the data should acknowledge the original authors of the
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