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Information card for entry 2242237
Preview
| Coordinates | 2242237.cif |
|---|---|
| Structure factors | 2242237.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(5-Acetyl-2-bromophenyl)quinoline-2-carboxamide |
|---|---|
| Formula | C18 H13 Br N2 O2 |
| Calculated formula | C18 H13 Br N2 O2 |
| SMILES | Brc1c(NC(=O)c2nc3ccccc3cc2)cc(cc1)C(=O)C |
| 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 | 4.29848 ± 0.00012 Å |
| b | 11.6353 ± 0.0003 Å |
| c | 15.5888 ± 0.0004 Å |
| α | 103.788 ± 0.002° |
| β | 95.515 ± 0.002° |
| γ | 96.195 ± 0.002° |
| Cell volume | 746.76 ± 0.04 Å3 |
| Cell temperature | 123.1 ± 0.4 K |
| Ambient diffraction temperature | 123.1 ± 0.4 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0245 |
| Residual factor for significantly intense reflections | 0.0238 |
| Weighted residual factors for significantly intense reflections | 0.0641 |
| Weighted residual factors for all reflections included in the refinement | 0.0648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2242237.cif 2242237.hkl |
| 199199 | 2017-07-25 | cif/ hkl/ Adding structures of 2242236, 2242237, 2242238 via cif-deposit CGI script. |
2242237.cif 2242237.hkl |
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Users of the data should acknowledge the original authors of the
structural data.