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Information card for entry 1556630
Preview
| Coordinates | 1556630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H50 Br N5 O5 |
|---|---|
| Calculated formula | C40 H50 Br N5 O5 |
| SMILES | Brc1ccc(N2[C@H]3N(C[C@@H]4[C@H]5N(Cc6ccccc6)CC[C@@H]([C@@]3(NO)[C@@H]4C3=C2CC(CC3=O)(C)C)/C5=N\O)Cc2ccccc2)cc1.OC.OC.Brc1ccc(N2[C@@H]3N(C[C@H]4[C@@H]5N(Cc6ccccc6)CC[C@H]([C@]3(NO)[C@H]4C3=C2CC(CC3=O)(C)C)/C5=N\O)Cc2ccccc2)cc1.OC.OC |
| 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 | 11.9227 ± 0.0003 Å |
| b | 17.3502 ± 0.0004 Å |
| c | 17.7857 ± 0.0004 Å |
| α | 90° |
| β | 90.611 ± 0.001° |
| γ | 90° |
| Cell volume | 3678.96 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0897 |
| Residual factor for significantly intense reflections | 0.0814 |
| Weighted residual factors for significantly intense reflections | 0.2343 |
| Weighted residual factors for all reflections included in the refinement | 0.2467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1556630.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. |
1556630.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. |
1556630.cif |
| 245295 | 2019-12-18 | cif/ Adding structures of 1556630, 1556631, 1556632, 1556633, 1556634, 1556635, 1556636 via cif-deposit CGI script. |
1556630.cif |
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Users of the data should acknowledge the original authors of the
structural data.