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Information card for entry 1553240
Preview
| Coordinates | 1553240.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H10 F3 N3 |
|---|---|
| Calculated formula | C11 H10 F3 N3 |
| SMILES | n1(nc(cc1N)C)c1ccc(C(F)(F)F)cc1 |
| Title of publication | A multistep continuous flow synthesis machine for the preparation of pyrazoles <i>via</i> a metal-free amine-redox process. |
| Authors of publication | Poh, Jian-Siang; Browne, Duncan L.; Ley, Steven V. |
| Journal of publication | Reaction chemistry & engineering |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | 101 - 105 |
| a | 12.275 ± 0.0008 Å |
| b | 7.265 ± 0.0005 Å |
| c | 12.6939 ± 0.0008 Å |
| α | 90° |
| β | 107.016 ± 0.002° |
| γ | 90° |
| Cell volume | 1082.46 ± 0.12 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0539 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1201 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 233863 (current) | 2019-11-23 | cif/ Adding structures of 1553239, 1553240 via cif-deposit CGI script. |
1553240.cif |
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Users of the data should acknowledge the original authors of the
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