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Information card for entry 1529880
Preview
| Coordinates | 1529880.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H13 Br O3 |
|---|---|
| Calculated formula | C12 H13 Br O3 |
| SMILES | Br[C@H]1[C@@H](O[C@@H](C1)c1ccccc1)OC(=O)C.Br[C@@H]1[C@H](O[C@H](C1)c1ccccc1)OC(=O)C |
| Title of publication | Diastereoselective, Zinc-Catalyzed Alkynylation of α-Bromo Oxocarbenium Ions. |
| Authors of publication | Haidzinskaya, Tatsiana; Kerchner, Hilary A.; Liu, Jixin; Watson, Mary P. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 15 |
| Pages of publication | 3857 - 3859 |
| a | 5.7983 ± 0.0001 Å |
| b | 8.1321 ± 0.0002 Å |
| c | 24.8527 ± 0.0006 Å |
| α | 90° |
| β | 90.153 ± 0.001° |
| γ | 90° |
| Cell volume | 1171.86 ± 0.05 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.027 |
| Residual factor for significantly intense reflections | 0.023 |
| Weighted residual factors for significantly intense reflections | 0.0575 |
| Weighted residual factors for all reflections included in the refinement | 0.0593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 154531 (current) | 2015-09-05 | cif/ Adding structures of 1529880 via cif-deposit CGI script. |
1529880.cif |
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Users of the data should acknowledge the original authors of the
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