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Information card for entry 4036490
Preview
| Coordinates | 4036490.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H19 N O2 |
|---|---|
| Calculated formula | C29 H19 N O2 |
| SMILES | c1(c(ccc2ccccc12)OC)c1c2c(cc(c3ccccc3)n1)C(=O)c1ccccc21 |
| Title of publication | Synthesis of Naphthylpyridines from Unsymmetrical Naphthylheptadiynes and the Configurational Stability of the Biaryl Axis. |
| Authors of publication | Fischer, Fabian; Siegle, Alexander F.; Checinski, Marek; Fischer, Christine; Kral, Karolin; Thede, Richard; Trapp, Oliver; Hapke, Marko |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 8 |
| Pages of publication | 3087 - 3102 |
| a | 8.1798 ± 0.0002 Å |
| b | 18.7387 ± 0.0005 Å |
| c | 26.748 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4099.9 ± 0.19 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0372 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0847 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036490.cif |
| 234764 | 2019-11-23 | cif/ Adding structures of 4036490 via cif-deposit CGI script. |
4036490.cif |
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Users of the data should acknowledge the original authors of the
structural data.