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Information card for entry 7244628
Preview
| Coordinates | 7244628.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H14 Br N5 O2 |
|---|---|
| Calculated formula | C18 H14 Br N5 O2 |
| SMILES | Brc1ccc(Nc2n[nH]c3ncn(c(=O)c23)c2ccc(OC)cc2)cc1 |
| Title of publication | Three-component microwave-assisted synthesis of 3,5-disubstituted pyrazolo[3,4-d]pyrimidin-4-ones |
| Authors of publication | Ng, Jia Hui; Tiekink, Edward R. T.; Dolzhenko, Anton V. |
| Journal of publication | RSC Advances |
| Year of publication | 2022 |
| Journal volume | 12 |
| Journal issue | 14 |
| Pages of publication | 8323 - 8332 |
| a | 6.3686 ± 0.0003 Å |
| b | 7.5121 ± 0.0003 Å |
| c | 17.5514 ± 0.0005 Å |
| α | 85.174 ± 0.003° |
| β | 80.226 ± 0.003° |
| γ | 88.51 ± 0.003° |
| Cell volume | 824.51 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0263 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.0633 |
| Weighted residual factors for all reflections included in the refinement | 0.064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273752 (current) | 2022-03-17 | cif/ Adding structures of 7244627, 7244628 via cif-deposit CGI script. |
7244628.cif |
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Users of the data should acknowledge the original authors of the
structural data.