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Information card for entry 7120454
Preview
| Coordinates | 7120454.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H18 Br N O5 |
|---|---|
| Calculated formula | C20 H18 Br N O5 |
| SMILES | Brc1ccc2N3O[C@H](c2c1)C(C[C@@H]3c1ccccc1)(C(=O)OC)C(=O)OC |
| Title of publication | Lewis acid catalyzed diastereoselective [3+4]-annulation of donor‒acceptor cyclopropanes with anthranils: synthesis of tetrahydro-1-benzazepine derivatives |
| Authors of publication | Wang, Zhe-Hao; Zhang, Huan-Huan; Wang, Dao-Ming; Xu, Peng-Fei; Luo, Yong-Chun |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 6.828 ± 0.0003 Å |
| b | 11.7422 ± 0.0005 Å |
| c | 23.4879 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1883.16 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0845 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.1013 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198733 (current) | 2017-07-15 | cif/ Adding structures of 7120452, 7120453, 7120454 via cif-deposit CGI script. |
7120454.cif |
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Users of the data should acknowledge the original authors of the
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