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Information card for entry 1545780
Preview
| Coordinates | 1545780.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H21 Br N2 O3 S |
|---|---|
| Calculated formula | C25 H21 Br N2 O3 S |
| SMILES | Brc1cc2c(n(C)c3N(S(=O)(=O)c4ccc(cc4)C)C(=O)CC(c23)c2ccccc2)cc1 |
| Title of publication | Synthesis of Dihydropyridinone-Fused Indoles and α-Carbolines via N-Heterocyclic Carbene-Catalyzed [3 + 3] Annulation of Indolin-2-imines and Bromoenals. |
| Authors of publication | Yi, Liang; Zhang, Yuyang; Zhang, Zhao-Fei; Sun, Dequn; Ye, Song |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 9 |
| Pages of publication | 2286 - 2289 |
| a | 8.729 ± 0.004 Å |
| b | 9.996 ± 0.004 Å |
| c | 25.71 ± 0.011 Å |
| α | 90° |
| β | 98.72 ± 0.007° |
| γ | 90° |
| Cell volume | 2217.4 ± 1.6 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 6 |
| 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 | 0.1414 |
| Residual factor for significantly intense reflections | 0.128 |
| Weighted residual factors for significantly intense reflections | 0.192 |
| Weighted residual factors for all reflections included in the refinement | 0.1975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.327 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545780.cif |
| 197490 | 2017-06-05 | cif/ Updating files of 1545780 Original log message: Adding full bibliography for 1545780.cif. |
1545780.cif |
| 195673 | 2017-04-22 | cif/ Adding structures of 1545780 via cif-deposit CGI script. |
1545780.cif |
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Users of the data should acknowledge the original authors of the
structural data.