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Information card for entry 1546023
Preview
| Coordinates | 1546023.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H7 F5 N4 O |
|---|---|
| Calculated formula | C11 H7 F5 N4 O |
| SMILES | O=C(N)c1nnn(Cc2c(F)cccc2F)c1C(F)(F)F |
| Title of publication | Copper(I)-Catalyzed Interrupted Click Reaction with TMSCF3: Synthesis of 5-Trifluoromethyl 1,2,3-Triazoles |
| Authors of publication | Cheung, Kelvin Pak Shing; Tsui, Gavin Chit |
| Journal of publication | Organic Letters |
| Year of publication | 2017 |
| a | 10.3109 ± 0.0003 Å |
| b | 16.7247 ± 0.0004 Å |
| c | 7.4603 ± 0.0002 Å |
| α | 90° |
| β | 108.019 ± 0.0015° |
| γ | 90° |
| Cell volume | 1223.4 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0679 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1442 |
| Weighted residual factors for all reflections included in the refinement | 0.1606 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196662 (current) | 2017-05-13 | cif/ Adding structures of 1546023 via cif-deposit CGI script. |
1546023.cif |
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Users of the data should acknowledge the original authors of the
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