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Information card for entry 7156036
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| Coordinates | 7156036.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-(5-Chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-6-yl)phenol |
|---|---|
| Formula | C19 H14 Cl N3 O |
| Calculated formula | C19 H14 Cl N3 O |
| SMILES | Clc1c(nc2n(nc(c2c1)C)c1ccccc1)c1ccccc1O |
| Title of publication | A domino reaction of 3-chlorochromones with aminoheterocycles. Synthesis of pyrazolopyridines and benzofuropyridines and their optical and ecto-5'-nucleotidase inhibitory effects. |
| Authors of publication | Miliutina, Mariia; Janke, Julia; Hassan, Sidra; Zaib, Sumera; Iqbal, Jamshed; Lecka, Joanna; Sévigny, Jean; Villinger, Alexander; Friedrich, Aleksej; Lochbrunner, Stefan; Langer, Peter |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2018 |
| Journal volume | 16 |
| Journal issue | 5 |
| Pages of publication | 717 - 732 |
| a | 12.6542 ± 0.0008 Å |
| b | 6.7364 ± 0.0004 Å |
| c | 18.7735 ± 0.0012 Å |
| α | 90° |
| β | 103.364 ± 0.003° |
| γ | 90° |
| Cell volume | 1556.99 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1236 |
| Residual factor for significantly intense reflections | 0.0623 |
| Weighted residual factors for significantly intense reflections | 0.1084 |
| Weighted residual factors for all reflections included in the refinement | 0.1338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 230671 (current) | 2019-11-17 | cif/ Updating files of 7156036, 7156037, 7156038, 7156039 Original log message: Adding full bibliography for 7156036--7156039.cif. |
7156036.cif |
| 204511 | 2017-12-23 | cif/ Adding structures of 7156036, 7156037, 7156038, 7156039 via cif-deposit CGI script. |
7156036.cif |
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Users of the data should acknowledge the original authors of the
structural data.