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Information card for entry 2021390
Preview
| Coordinates | 2021390.cif |
|---|---|
| Structure factors | 2021390.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-Hydroxy-<i>N</i>-(4-methoxyphenyl)-4-oxo-2,4-dihydro-1<i>H</i>-pyrrolo[3,2,1-<i>ij</i>]quinoline-5-carboxamide |
|---|---|
| Formula | C19 H16 N2 O4 |
| Calculated formula | C19 H16 N2 O4 |
| SMILES | O=C1N2c3c(cccc3C(O)=C1C(=O)Nc1ccc(OC)cc1)CC2 |
| Title of publication | Polymorphic modifications of a 1<i>H</i>-pyrrolo[3,2,1-<i>ij</i>]quinoline-5-carboxamide possessing strong diuretic properties |
| Authors of publication | Shishkina, Svitlana V.; Levandovskiy, Igor A.; Ukrainets, Igor V.; Sidorenko, Lyudmila V.; Grinevich, Lina A.; Yanchuk, Igor B. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| a | 7.1048 ± 0.0019 Å |
| b | 10.0882 ± 0.0016 Å |
| c | 11.5171 ± 0.0017 Å |
| α | 73.761 ± 0.017° |
| β | 87.27 ± 0.02° |
| γ | 76.48 ± 0.02° |
| Cell volume | 770.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1438 |
| Residual factor for significantly intense reflections | 0.0881 |
| Weighted residual factors for significantly intense reflections | 0.2308 |
| Weighted residual factors for all reflections included in the refinement | 0.262 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021390.cif 2021390.hkl |
| 212226 | 2018-11-28 | cif/ hkl/ Adding structures of 2021389, 2021390 via cif-deposit CGI script. |
2021390.cif 2021390.hkl |
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Users of the data should acknowledge the original authors of the
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