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Information card for entry 1572947
Preview
| Coordinates | 1572947.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Lopinavir–ethane-1,2-diol–water (8/3/7) |
|---|---|
| Chemical name | (2<i>S</i>)-<i>N</i>-[(2<i>S</i>,4<i>S</i>,5<i>S</i>)-5-[2-(2,6-Dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide–ethane-1,2-diol–water (8/2/1/7) |
| Formula | C302 H416 N32 O53 |
| Calculated formula | C302 H416 N32 O53 |
| Authors of publication | Mokoto, Tebogo M. L.; Lemmerer, Andreas; Sayed, Yasien; Smith, Mark G. |
| Year of publication | 2024 |
| a | 46.5945 ± 0.0013 Å |
| b | 13.9309 ± 0.0004 Å |
| c | 23.4225 ± 0.0007 Å |
| α | 90° |
| β | 104.053 ± 0.001° |
| γ | 90° |
| Cell volume | 14748.6 ± 0.7 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295620 (current) | 2024-10-25 | cif/ Adding structures of 1572947 via cif-deposit CGI script. |
1572947.cif |
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Users of the data should acknowledge the original authors of the
structural data.