Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242238
Preview
| Coordinates | 2242238.cif |
|---|---|
| Structure factors | 2242238.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(5-Acetyl-2-ethynylphenyl)quinoline-2-carboxamide |
|---|---|
| Formula | C20 H14 N2 O2 |
| Calculated formula | C20 H14 N2 O2 |
| SMILES | O=C(Nc1cc(ccc1C#C)C(=O)C)c1nc2c(cc1)cccc2 |
| Title of publication | Crystal structures of three <i>N</i>-(3-acetylphenyl)quinoline-2-carboxamides |
| 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 | 6 |
| Pages of publication | 804 - 808 |
| a | 7.3075 ± 0.0006 Å |
| b | 8.2605 ± 0.0004 Å |
| c | 13.8196 ± 0.0009 Å |
| α | 92.734 ± 0.005° |
| β | 100.608 ± 0.006° |
| γ | 108.989 ± 0.006° |
| Cell volume | 770.11 ± 0.1 Å3 |
| Cell temperature | 123 ± 0.1 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0802 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.1369 |
| Weighted residual factors for all reflections included in the refinement | 0.1507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242238.cif 2242238.hkl |
| 199199 | 2017-07-25 | cif/ hkl/ Adding structures of 2242236, 2242237, 2242238 via cif-deposit CGI script. |
2242238.cif 2242238.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.