Information card for entry 1572947

Structure parameters

• 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
• Title of publication: Structural multiplicity in a solvated hydrate of the antiretroviral protease inhibitor Lopinavir
• Authors of publication: Mokoto, Tebogo M. L.; Lemmerer, Andreas; Sayed, Yasien; Smith, Mark G.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 1206 - 1209
• 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 ų
• 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