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Information card for entry 1554945
Preview
| Coordinates | 1554945.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H15 Br2 N O2 |
|---|---|
| Calculated formula | C17 H15 Br2 N O2 |
| SMILES | Br/C(=C\CBr)C(O)c1c(NC(=O)c2ccccc2)cccc1 |
| Title of publication | ortho-Amide-directed 2,4-dibromohydration of conjugated enynes |
| Authors of publication | Wang, Yu-Chao; Wang, Rui-Xiang; Qiu, Guanyinsheng; Zhou, Hongwei; Xie, Wenlin; Liu, Jin-Biao |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 14 |
| Pages of publication | 2471 |
| a | 7.5896 ± 0.0008 Å |
| b | 10.9767 ± 0.0011 Å |
| c | 11.9609 ± 0.0013 Å |
| α | 110.338 ± 0.004° |
| β | 100.049 ± 0.004° |
| γ | 106.048 ± 0.004° |
| Cell volume | 856.49 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0566 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1295 |
| Weighted residual factors for all reflections included in the refinement | 0.1367 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.34138 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238230 (current) | 2019-11-24 | cif/ Adding structures of 1554945 via cif-deposit CGI script. |
1554945.cif |
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