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Information card for entry 2020569
Preview
| Coordinates | 2020569.cif |
|---|---|
| Structure factors | 2020569.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline |
|---|---|
| Formula | C17 H13 N3 |
| Calculated formula | C17 H13 N3 |
| SMILES | n1(ncc2cc3cc(ccc3nc12)C)c1ccccc1 |
| Title of publication | Reactions between arylhydrazinium chlorides and 2-chloroquinoline-3-carbaldehydes: molecular and supramolecular structures of a hydrazone, a 4,9-dihydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline and two 1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinolines |
| Authors of publication | Kumara, Tholappanavara H. Suresha; Nagendrappa, Gopalpur; Chandrika, Nanjappa; Sowmya, Haliwana B. V.; Kaur, Manpreet; Jasinski, Jerry P.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 9 |
| a | 29.9202 ± 0.0012 Å |
| b | 29.9202 ± 0.0012 Å |
| c | 7.3811 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5722.4 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0814 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1468 |
| Weighted residual factors for all reflections included in the refinement | 0.1729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185968 (current) | 2016-08-24 | cif/ hkl/ Adding structures of 2020566, 2020567, 2020568, 2020569 via cif-deposit CGI script. |
2020569.cif 2020569.hkl |
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Users of the data should acknowledge the original authors of the
structural data.