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Information card for entry 1572494
Preview
| Coordinates | 1572494.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H13 N7 O4 S |
|---|---|
| Calculated formula | C17 H13 N7 O4 S |
| SMILES | s1c2nn(nc2nc1N(C)Cc1ccccc1)c1c(N(=O)=O)cc(N(=O)=O)cc1 |
| Title of publication | 2<i>H</i>-Thiazolo[4,5-<i>d</i>][1,2,3]triazole: synthesis, functionalization, and application in scaffold-hopping. |
| Authors of publication | Miyazaki, Ryuya; Takada, Fumito; Kikuchi, Takunari; Oguro, Yuya; Kamata, Makoto; Yukawa, Takafumi; Kato, Kenta; Muto, Kei; Yamaguchi, Junichiro |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 38 |
| Pages of publication | 15835 - 15840 |
| a | 17.5466 ± 0.0005 Å |
| b | 4.9289 ± 0.0002 Å |
| c | 23.3375 ± 0.0006 Å |
| α | 90° |
| β | 97.338 ± 0.003° |
| γ | 90° |
| Cell volume | 2001.82 ± 0.11 Å3 |
| Cell temperature | 100.15 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0664 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1665 |
| Weighted residual factors for all reflections included in the refinement | 0.1746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295203 (current) | 2024-10-06 | cif/ Updating files of 1572494, 1572495 Original log message: Adding full bibliography for 1572494--1572495.cif. |
1572494.cif |
| 294381 | 2024-09-05 | cif/ Adding structures of 1572494, 1572495 via cif-deposit CGI script. |
1572494.cif |
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Users of the data should acknowledge the original authors of the
structural data.