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Information card for entry 7159485
Preview
| Coordinates | 7159485.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H23 F3 N2 O4 |
|---|---|
| Calculated formula | C16 H23 F3 N2 O4 |
| Title of publication | Synthesis of optically active SARS-CoV-2 Mpro inhibitor drug nirmatrelvir (Paxlovid): an approved treatment of COVID-19. |
| Authors of publication | Ghosh, Arun K.; Yadav, Monika |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2023 |
| Journal volume | 21 |
| Journal issue | 28 |
| Pages of publication | 5768 - 5774 |
| a | 23.599 ± 0.0006 Å |
| b | 23.599 ± 0.0006 Å |
| c | 10.4104 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5020.9 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 :H |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0262 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0692 |
| Weighted residual factors for all reflections included in the refinement | 0.0695 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285292 (current) | 2023-07-20 | cif/ Adding structures of 7159485 via cif-deposit CGI script. |
7159485.cif |
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Users of the data should acknowledge the original authors of the
structural data.