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Information card for entry 4135350
Preview
| Coordinates | 4135350.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H14 Br N |
|---|---|
| Calculated formula | C11 H14 Br N |
| SMILES | Brc1ccc2NCC[C@@H](c2c1)CC |
| Title of publication | Nucleophilic Dearomatization of N-Heteroaromatics Enabled by Lewis Acids and Copper Catalysis. |
| Authors of publication | Yan, Xingchen; Ge, Luo; Castiñeira Reis, Marta; Harutyunyan, Syuzanna R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 47 |
| Pages of publication | 20247 - 20256 |
| a | 8.8938 ± 0.0003 Å |
| b | 5.9958 ± 0.0002 Å |
| c | 9.519 ± 0.0003 Å |
| α | 90° |
| β | 94.883 ± 0.001° |
| γ | 90° |
| Cell volume | 505.76 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0176 |
| Residual factor for significantly intense reflections | 0.0174 |
| Weighted residual factors for significantly intense reflections | 0.042 |
| Weighted residual factors for all reflections included in the refinement | 0.0421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4135350.cif |
| 259518 | 2020-12-04 | cif/ Updating files of 4135350 Original log message: Adding full bibliography for 4135350.cif. |
4135350.cif |
| 259096 | 2020-11-12 | cif/ Adding structures of 4135350 via cif-deposit CGI script. |
4135350.cif |
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Users of the data should acknowledge the original authors of the
structural data.