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Information card for entry 1553877
Preview
| Coordinates | 1553877.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C43 H38 Br N3 O4 S2 |
|---|---|
| Calculated formula | C43 H38 Br N3 O4 S2 |
| SMILES | Brc1cc2n(cc(c2cc1)[C@H](CN(S(=O)(=O)c1ccc(cc1)C)CC#C)c1ccccc1)[C@H]1N(S(=O)(=O)c2ccc(cc2)C)C=C(C1)c1ccccc1.Brc1cc2n(cc(c2cc1)[C@@H](CN(S(=O)(=O)c1ccc(cc1)C)CC#C)c1ccccc1)[C@@H]1N(S(=O)(=O)c2ccc(cc2)C)C=C(C1)c1ccccc1 |
| Title of publication | Rhodium(ii)-catalyzed intermolecular [3 + 2] annulation of N-vinyl indoles with N-tosyl-1,2,3-triazoles via an aza-vinyl Rh carbene |
| Authors of publication | Jiang, Bo; Shi, Min |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 12 |
| Pages of publication | 2459 |
| a | 11.936 ± 0.0015 Å |
| b | 13.1209 ± 0.0017 Å |
| c | 13.8558 ± 0.0016 Å |
| α | 89.702 ± 0.004° |
| β | 84.883 ± 0.003° |
| γ | 66.69 ± 0.003° |
| Cell volume | 1983.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1209 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1505 |
| Weighted residual factors for all reflections included in the refinement | 0.1878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.925 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1553877.cif |
| 236114 | 2019-11-24 | cif/ Adding structures of 1553875, 1553876, 1553877, 1553878, 1553879 via cif-deposit CGI script. |
1553877.cif |
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Users of the data should acknowledge the original authors of the
structural data.