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Information card for entry 4515706
Preview
| Coordinates | 4515706.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H18 Br2 |
|---|---|
| Calculated formula | C21 H18 Br2 |
| SMILES | Brc1ccc2c(c1)c1cc(Br)ccc1c1[C@@H]3C[C@](CCC3)(C)c21.Brc1ccc2c(c1)c1cc(Br)ccc1c1[C@H]3C[C@@](CCC3)(C)c21 |
| Title of publication | Atom- and Step-Efficient Construction of Five-Membered Carbocycles with Alkenes and Alkynes Catalyzed by AgSbF6 |
| Authors of publication | Su, Xiang; Chen, Bifeng; Wang, Shaohong; Chen, Hui; Chen, Chao |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 9 |
| Pages of publication | 7760 |
| a | 7.258 ± 0.003 Å |
| b | 18.732 ± 0.007 Å |
| c | 12.399 ± 0.005 Å |
| α | 90° |
| β | 93.746 ± 0.005° |
| γ | 90° |
| Cell volume | 1682.1 ± 1.2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 3 |
| 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 | 0.0415 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4515706.cif |
| 225838 | 2019-11-10 | cif/ Adding structures of 4515706 via cif-deposit CGI script. |
4515706.cif |
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Users of the data should acknowledge the original authors of the
structural data.