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Information card for entry 2242037
Preview
| Coordinates | 2242037.cif |
|---|---|
| Structure factors | 2242037.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6,7-Dimethoxy-1-(4-nitrophenyl)quinolin-4(1<i>H</i>)-one |
|---|---|
| Formula | C17 H14 N2 O5 |
| Calculated formula | C17 H14 N2 O5 |
| SMILES | O=c1ccn(c2cc(OC)c(OC)cc12)c1ccc(N(=O)=O)cc1 |
| Title of publication | Crystal structure of 6,7-dimethoxy-1-(4-nitrophenyl)quinolin-4(1<i>H</i>)-one: a molecular scaffold for potential tubulin polymerization inhibitors |
| Authors of publication | Lien, Vegard Torp; Olberg, Dag Erlend; Klaveness, Jo; Görbitz, Carl Henrik |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 441 - 444 |
| a | 8.3736 ± 0.0004 Å |
| b | 11.7694 ± 0.0005 Å |
| c | 15.5623 ± 0.0008 Å |
| α | 90° |
| β | 93.251 ± 0.001° |
| γ | 90° |
| Cell volume | 1531.23 ± 0.13 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0684 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1272 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192752 (current) | 2017-03-02 | cif/ hkl/ Adding structures of 2242037 via cif-deposit CGI script. |
2242037.cif 2242037.hkl |
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Users of the data should acknowledge the original authors of the
structural data.