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Information card for entry 1546211
Preview
| Coordinates | 1546211.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H12 Br N |
|---|---|
| Calculated formula | C16 H12 Br N |
| SMILES | Brc1cc2ccc(Cc3ccccc3)nc2cc1 |
| Title of publication | Traceless Directing-Group Strategy in the Ru-Catalyzed, Formal [3 + 3] Annulation of Anilines with Allyl Alcohols: A One-Pot, Domino Approach for the Synthesis of Quinolines. |
| Authors of publication | Kumar, Gangam Srikanth; Kumar, Pravin; Kapur, Manmohan |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 10 |
| Pages of publication | 2494 - 2497 |
| a | 4.4612 ± 0.0002 Å |
| b | 11.7056 ± 0.0005 Å |
| c | 13.0331 ± 0.0005 Å |
| α | 67.332 ± 0.002° |
| β | 89.169 ± 0.002° |
| γ | 81.812 ± 0.002° |
| Cell volume | 621.02 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0187 |
| Residual factor for significantly intense reflections | 0.0176 |
| Weighted residual factors for significantly intense reflections | 0.0471 |
| Weighted residual factors for all reflections included in the refinement | 0.0476 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1546211.cif |
| 197356 | 2017-06-05 | cif/ Adding structures of 1546211 via cif-deposit CGI script. |
1546211.cif |
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Users of the data should acknowledge the original authors of the
structural data.