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Information card for entry 4124345
Preview
| Coordinates | 4124345.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H19 Br O2 |
|---|---|
| Calculated formula | C22 H19 Br O2 |
| SMILES | Brc1ccc(C(=O)OCC[C@@H]2[C@H](C2)c2ccc3ccccc3c2)cc1 |
| Title of publication | Stereospecific Intramolecular Reductive Cross-Electrophile Coupling Reactions for Cyclopropane Synthesis. |
| Authors of publication | Tollefson, Emily J.; Erickson, Lucas W.; Jarvo, Elizabeth R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 31 |
| Pages of publication | 9760 - 9763 |
| a | 14.6894 ± 0.0008 Å |
| b | 5.9472 ± 0.0003 Å |
| c | 20.3256 ± 0.0011 Å |
| α | 90° |
| β | 98.8906 ± 0.0007° |
| γ | 90° |
| Cell volume | 1754.33 ± 0.16 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.025 |
| Residual factor for significantly intense reflections | 0.023 |
| Weighted residual factors for significantly intense reflections | 0.0507 |
| Weighted residual factors for all reflections included in the refinement | 0.0514 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 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. |
4124345.cif |
| 154247 | 2015-09-04 | cif/ Adding structures of 4124345 via cif-deposit CGI script. |
4124345.cif |
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Users of the data should acknowledge the original authors of the
structural data.