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Information card for entry 7118812
Preview
| Coordinates | 7118812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H19 Br |
|---|---|
| Calculated formula | C16 H19 Br |
| SMILES | Brc1ccc2c(c1)[C@@]13[C@H]([C@H](C2)CC3)CCCC1.Brc1ccc2c(c1)[C@]13[C@@H]([C@@H](C2)CC3)CCCC1 |
| Title of publication | Acid-promoted bicyclization of arylacetylenes to benzobicyclo[3.2.1]octanes through cationic rearrangements. |
| Authors of publication | Su, Xiang; Sun, Yihua; Yao, Jiannian; Chen, Hui; Chen, Chao |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 24 |
| Pages of publication | 4537 - 4540 |
| a | 18.281 ± 0.003 Å |
| b | 7.3569 ± 0.0012 Å |
| c | 19.925 ± 0.004 Å |
| α | 90° |
| β | 104.092 ± 0.012° |
| γ | 90° |
| Cell volume | 2599.1 ± 0.8 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0697 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.0995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.279 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118812.cif |
| 181549 | 2016-04-05 | cif/ Updating files of 7118812 Original log message: Adding full bibliography for 7118812.cif. |
7118812.cif |
| 177025 | 2016-02-27 | cif/ Adding structures of 7118812 via cif-deposit CGI script. |
7118812.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.