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Information card for entry 8105784
Preview
| Coordinates | 8105784.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H17 N5 O2 |
|---|---|
| Calculated formula | C19 H17 N5 O2 |
| SMILES | n1cc(c2ccc(CC(=O)OC)cc2)cn2ncc(c12)c1cnn(c1)C |
| Title of publication | Crystal structure of methyl 2-(4-(3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenyl)acetate, C19H17N5O2 |
| Authors of publication | Fang, Bo; Meng, Jiang Ping; Gan, Lin Ling |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 3 |
| Pages of publication | 575 - 577 |
| a | 14.734 ± 0.006 Å |
| b | 13.565 ± 0.005 Å |
| c | 33.385 ± 0.012 Å |
| α | 90° |
| β | 91.311 ± 0.009° |
| γ | 90° |
| Cell volume | 6671 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.162 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1438 |
| Weighted residual factors for all reflections included in the refinement | 0.1783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.899 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277919 (current) | 2022-09-16 | cif/ Adding structures of 8105784 via cif-deposit CGI script. |
8105784.cif |
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Users of the data should acknowledge the original authors of the
structural data.