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Information card for entry 4125530
Preview
| Coordinates | 4125530.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H15 Br O |
|---|---|
| Calculated formula | C16 H15 Br O |
| SMILES | Brc1ccc([C@@H]2[C@@H](c3c(OC)cccc3)C2)cc1 |
| Title of publication | Asymmetric Radical Cyclopropanation of Alkenes with In Situ-Generated Donor-Substituted Diazo Reagents via Co(II)-Based Metalloradical Catalysis. |
| Authors of publication | Wang, Yong; Wen, Xin; Cui, Xin; Wojtas, Lukasz; Zhang, X. Peter |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 3 |
| Pages of publication | 1049 - 1052 |
| a | 5.2682 ± 0.0002 Å |
| b | 13.5894 ± 0.0004 Å |
| c | 18.7378 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1341.47 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 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 all reflections | 0.0229 |
| Residual factor for significantly intense reflections | 0.0228 |
| Weighted residual factors for significantly intense reflections | 0.0597 |
| Weighted residual factors for all reflections included in the refinement | 0.0598 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4125530.cif |
| 193523 | 2017-03-04 | cif/ Updating files of 4125530 Original log message: Adding full bibliography for 4125530.cif. |
4125530.cif |
| 192584 | 2017-03-01 | cif/ Adding structures of 4125530 via cif-deposit CGI script. |
4125530.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.