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Information card for entry 1529350
Preview
| Coordinates | 1529350.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H10 Br F3 N2 O2 S |
|---|---|
| Calculated formula | C16 H10 Br F3 N2 O2 S |
| SMILES | Brc1nc(c2ccccc2)cn1S(=O)(=O)c1ccc(cc1)C(F)(F)F |
| Title of publication | Synthesis of 2-bromoimidazoles from alkynes, N-sulfonylazides, and bromocyanides. |
| Authors of publication | Lee, Eunsook; Ryu, Taekyu; Shin, Eunji; Son, Jeong-Yu; Choi, Wonseok; Lee, Phil Ho |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 10 |
| Pages of publication | 2470 - 2473 |
| a | 11.4371 ± 0.0003 Å |
| b | 13.3473 ± 0.0003 Å |
| c | 22.4306 ± 0.0007 Å |
| α | 90° |
| β | 101.301 ± 0.001° |
| γ | 90° |
| Cell volume | 3357.74 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0926 |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for significantly intense reflections | 0.1674 |
| Weighted residual factors for all reflections included in the refinement | 0.1872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 152782 (current) | 2015-08-05 | cif/ Adding structures of 1529350 via cif-deposit CGI script. |
1529350.cif |
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Users of the data should acknowledge the original authors of the
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