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Information card for entry 2020568
Preview
| Coordinates | 2020568.cif |
|---|---|
| Structure factors | 2020568.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline |
|---|---|
| Formula | C16 H11 N3 |
| Calculated formula | C16 H11 N3 |
| SMILES | n1(ncc2cc3ccccc3nc12)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 | 25.145 ± 0.002 Å |
| b | 16.9623 ± 0.0019 Å |
| c | 16.8138 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7171.4 ± 1.3 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0821 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| 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. |
2020568.cif 2020568.hkl |
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Users of the data should acknowledge the original authors of the
structural data.