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Information card for entry 1556632
Preview
| Coordinates | 1556632.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H42 Br N3 O |
|---|---|
| Calculated formula | C46 H42 Br N3 O |
| SMILES | c1cc(ccc1N1C2=C(C(=O)CC(C2)(C)C)[C@@H]2N(Cc3ccccc3)[C@H]1[C@@H]([C@@H]1c3ccccc3C=CN1Cc1ccccc1)c1ccccc21)Br.c1cc(ccc1N1C2=C(C(=O)CC(C2)(C)C)[C@H]2N(Cc3ccccc3)[C@@H]1[C@H]([C@H]1c3ccccc3C=CN1Cc1ccccc1)c1ccccc21)Br |
| Title of publication | Regio- and diastereoselective dearomatizations of N-alkyl activated azaarenes: the maximization of the reactive sites |
| Authors of publication | Miao, Hong-Jie; Wang, Le-Le; Han, Hua-Bin; Zhao, Yong-De; Wang, Qi-Lin; Bu, Zhan-Wei |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 5 |
| Pages of publication | 1418 - 1424 |
| a | 10.2078 ± 0.0003 Å |
| b | 19.152 ± 0.0005 Å |
| c | 18.9514 ± 0.0004 Å |
| α | 90° |
| β | 94.804 ± 0.002° |
| γ | 90° |
| Cell volume | 3691.98 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.087 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.1909 |
| Weighted residual factors for all reflections included in the refinement | 0.2129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1556632.cif |
| 257309 | 2020-10-06 | cif/ Updating files of 1556630, 1556631, 1556632, 1556633, 1556634, 1556635, 1556636 Original log message: Adding full bibliography for 1556630--1556636.cif. |
1556632.cif |
| 248881 | 2020-03-05 | cif/ Updating files of 1556630, 1556631, 1556632, 1556633, 1556634, 1556635, 1556636 Original log message: Adding full bibliography for 1556630--1556636.cif. |
1556632.cif |
| 245295 | 2019-12-18 | cif/ Adding structures of 1556630, 1556631, 1556632, 1556633, 1556634, 1556635, 1556636 via cif-deposit CGI script. |
1556632.cif |
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Users of the data should acknowledge the original authors of the
structural data.