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Information card for entry 4129276
Preview
| Coordinates | 4129276.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H13 Br O |
|---|---|
| Calculated formula | C16 H13 Br O |
| SMILES | Brc1ccc(O[C@H](C#C)Cc2ccccc2)cc1 |
| Title of publication | Copper-catalyzed enantioselective propargylic etherification of propargylic esters with alcohols. |
| Authors of publication | Nakajima, Kazunari; Shibata, Masashi; Nishibayashi, Yoshiaki |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 7 |
| Pages of publication | 2472 - 2475 |
| a | 4.608 ± 0.012 Å |
| b | 10.41 ± 0.03 Å |
| c | 27.47 ± 0.07 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1318 ± 6 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for all reflections included in the refinement | 0.0669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129276.cif |
| 240031 | 2019-11-25 | cif/ Adding structures of 4129276 via cif-deposit CGI script. |
4129276.cif |
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