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Information card for entry 1554875
Preview
| Coordinates | 1554875.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H13 Br O2 |
|---|---|
| Calculated formula | C12 H13 Br O2 |
| SMILES | Br/C(=C/C(C(=O)O)(C)C)c1ccccc1 |
| Title of publication | Copper-catalyzed trans-carbohalogenation of terminal alkynes with functionalized tertiary alkyl halides. |
| Authors of publication | Che, Chao; Zheng, Hanliang; Zhu, Gangguo |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 6 |
| Pages of publication | 1617 - 1620 |
| a | 6.0066 ± 0.0008 Å |
| b | 11.7969 ± 0.0015 Å |
| c | 16.772 ± 0.002 Å |
| α | 90° |
| β | 97.594 ± 0.003° |
| γ | 90° |
| Cell volume | 1178 ± 0.3 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 | 0.0433 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0804 |
| Weighted residual factors for all reflections included in the refinement | 0.0846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238171 (current) | 2019-11-24 | cif/ Adding structures of 1554875 via cif-deposit CGI script. |
1554875.cif |
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