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Information card for entry 1555879
Preview
| Coordinates | 1555879.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H19 N O2 |
|---|---|
| Calculated formula | C25 H19 N O2 |
| SMILES | O=C(C(=C1Nc2c(cccc2C=C1)C)C(=O)c1ccccc1)c1ccccc1 |
| Title of publication | Metal-Free, Site-Selective Addition to Ynones: An Approach to Synthesize Substituted Quinoline Derivatives. |
| Authors of publication | Chen, Zi-Sheng; Yang, Fang; Ling, Huibo; Li, Mengxue; Gao, Jin-Ming; Ji, Kegong |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 22 |
| Pages of publication | 5828 - 5831 |
| a | 6.38 ± 0.0011 Å |
| b | 11.8204 ± 0.0017 Å |
| c | 13.095 ± 0.002 Å |
| α | 96.666 ± 0.013° |
| β | 95.878 ± 0.014° |
| γ | 102.772 ± 0.013° |
| Cell volume | 948.2 ± 0.3 Å3 |
| Cell temperature | 300.79 ± 0.1 K |
| Ambient diffraction temperature | 300.79 ± 0.1 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 | 0.0574 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1282 |
| Weighted residual factors for all reflections included in the refinement | 0.1366 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 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. |
1555879.cif |
| 239204 | 2019-11-24 | cif/ Adding structures of 1555879 via cif-deposit CGI script. |
1555879.cif |
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Users of the data should acknowledge the original authors of the
structural data.