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Information card for entry 1568060
Preview
| Coordinates | 1568060.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H15 F3 N6 O2 S |
|---|---|
| Calculated formula | C16 H15 F3 N6 O2 S |
| Title of publication | Two-stage one-pot synthetic strategy for the key triazone-triazole intermediate of ensitrelvir (S-217622), an oral clinical candidate for treating COVID-19 |
| Authors of publication | Hu, Wei; Zhang, Xiang; Liu, Yuanchang; Liu, Teng; Wen, Jiale; Peng, Xiaopeng; Xie, Xin; Chen, Weiming |
| Journal of publication | RSC Advances |
| Year of publication | 2022 |
| Journal volume | 12 |
| Journal issue | 54 |
| Pages of publication | 34808 - 34814 |
| a | 11.715 ± 0.006 Å |
| b | 7.738 ± 0.004 Å |
| c | 19.834 ± 0.009 Å |
| α | 90° |
| β | 95.723 ± 0.01° |
| γ | 90° |
| Cell volume | 1789 ± 1.5 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 6 |
| 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 | 0.16 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282777 (current) | 2023-04-20 | cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M. |
1568060.cif |
| 279759 | 2022-12-07 | cif/ Adding structures of 1568060 via cif-deposit CGI script. |
1568060.cif |
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Users of the data should acknowledge the original authors of the
structural data.