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Information card for entry 4132115
Preview
| Coordinates | 4132115.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H20 Br N O2 |
|---|---|
| Calculated formula | C15 H20 Br N O2 |
| SMILES | Brc1ccc(cc1)[C@H]1N(CCC1)C(=O)OC(C)(C)C |
| Title of publication | Enantioselective Radical Cyclization for Construction of 5-Membered Ring Structures by Metalloradical C-H Alkylation. |
| Authors of publication | Wang, Yong; Wen, Xin; Cui, Xin; Zhang, X. Peter |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 14 |
| Pages of publication | 4792 - 4796 |
| a | 8.3662 ± 0.0004 Å |
| b | 11.0924 ± 0.0005 Å |
| c | 8.7666 ± 0.0004 Å |
| α | 90° |
| β | 111.045 ± 0.001° |
| γ | 90° |
| Cell volume | 759.29 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0201 |
| Residual factor for significantly intense reflections | 0.02 |
| Weighted residual factors for significantly intense reflections | 0.0513 |
| Weighted residual factors for all reflections included in the refinement | 0.0514 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242158 (current) | 2019-11-26 | cif/ Adding structures of 4132115 via cif-deposit CGI script. |
4132115.cif |
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