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Information card for entry 1553434
Preview
| Coordinates | 1553434.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H11 Br O2 |
|---|---|
| Calculated formula | C16 H11 Br O2 |
| SMILES | Brc1c(=O)oc2c(c1c1ccccc1)ccc(c2)C |
| Title of publication | Tandem oxidative radical brominative addition of activated alkynes and spirocyclization: switchable synthesis of 3-bromocoumarins and 3-bromo spiro-[4,5] trienone |
| Authors of publication | Qiu, Guanyinsheng; Liu, Tong; Ding, Qiuping |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | 510 |
| a | 9.986 ± 0.007 Å |
| b | 15.521 ± 0.011 Å |
| c | 8.74 ± 0.006 Å |
| α | 90° |
| β | 101.027 ± 0.009° |
| γ | 90° |
| Cell volume | 1329.6 ± 1.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0571 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0878 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.896 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234993 (current) | 2019-11-23 | cif/ Adding structures of 1553434 via cif-deposit CGI script. |
1553434.cif |
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