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Information card for entry 2242165
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| Coordinates | 2242165.cif |
|---|---|
| Structure factors | 2242165.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(2-Benzoyl-5-ethynylphenyl)quinoline-2-carboxamide |
|---|---|
| Formula | C25 H16 N2 O2 |
| Calculated formula | C25 H16 N2 O2 |
| SMILES | O=C(Nc1c(C(=O)c2ccccc2)ccc(c1)C#C)c1nc2c(cccc2)cc1 |
| Title of publication | Crystal structure of <i>N</i>-(2-benzoyl-5-ethynylphenyl)quinoline-2-carboxamide |
| Authors of publication | Peña-Solórzano, Diana; König, Burkhard; Sierra, Cesar A.; Ochoa-Puentes, Cristian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| Pages of publication | 602 - 605 |
| a | 20.2686 ± 0.0003 Å |
| b | 7.58016 ± 0.00011 Å |
| c | 12.6109 ± 0.0002 Å |
| α | 90° |
| β | 107.6 ± 0.0017° |
| γ | 90° |
| Cell volume | 1846.83 ± 0.05 Å3 |
| Cell temperature | 123.01 ± 0.1 K |
| Ambient diffraction temperature | 123.01 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0375 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199136 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242165 via cif-deposit CGI script. |
2242165.cif 2242165.hkl |
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Users of the data should acknowledge the original authors of the
structural data.