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Information card for entry 1553965
Preview
| Coordinates | 1553965.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H8 N4 |
|---|---|
| Calculated formula | C10 H8 N4 |
| SMILES | c1ccnc(n1)n1cccc1CC#N |
| Title of publication | Iron(ii)-catalyzed C-2 cyanomethylation of indoles and pyrroles via direct oxidative cross-dehydrogenative coupling with acetonitrile derivatives |
| Authors of publication | Qiao, Kai; Zhang, Dong; Zhang, Kai; Yuan, Xin; Zheng, Ming-Wei; Guo, Tian-Fo; Fang, Zheng; Wan, Li; Guo, Kai |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 7 |
| Pages of publication | 1129 |
| a | 4.3504 ± 0.0004 Å |
| b | 24.437 ± 0.002 Å |
| c | 8.5476 ± 0.0007 Å |
| α | 90° |
| β | 102.442 ± 0.002° |
| γ | 90° |
| Cell volume | 887.36 ± 0.13 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0481 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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. |
1553965.cif |
| 236212 | 2019-11-24 | cif/ Adding structures of 1553965 via cif-deposit CGI script. |
1553965.cif |
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Users of the data should acknowledge the original authors of the
structural data.