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Information card for entry 4131289
Preview
| Coordinates | 4131289.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H19 Br |
|---|---|
| Calculated formula | C16 H19 Br |
| SMILES | Brc1c(C2=C[C@@H]3CCCCCC[C@H]23)cccc1.Brc1c(C2=C[C@H]3CCCCCC[C@@H]23)cccc1 |
| Title of publication | Cyclobutene vs 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture. |
| Authors of publication | de Orbe, M. Elena; Amenós, Laura; Kirillova, Mariia S.; Wang, Yahui; López-Carrillo, Verónica; Maseras, Feliu; Echavarren, Antonio M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 30 |
| Pages of publication | 10302 - 10311 |
| a | 7.3559 ± 0.0003 Å |
| b | 8.7429 ± 0.0003 Å |
| c | 10.5801 ± 0.0004 Å |
| α | 88.022 ± 0.003° |
| β | 86.294 ± 0.003° |
| γ | 75.705 ± 0.003° |
| Cell volume | 657.86 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131289.cif |
| 241521 | 2019-11-25 | cif/ Adding structures of 4131289 via cif-deposit CGI script. |
4131289.cif |
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Users of the data should acknowledge the original authors of the
structural data.