Information card for entry 1566407

Structure parameters

• Formula: C22 H18 Cl F7 N4 O2 S
• Calculated formula: C22 H18 Cl F7 N4 O2 S
• Title of publication: Selective covalent targeting of SARS-CoV-2 main protease by enantiopure chlorofluoroacetamide.
• Authors of publication: Yamane, Daiki; Onitsuka, Satsuki; Re, Suyong; Isogai, Hikaru; Hamada, Rui; Hiramoto, Tadanari; Kawanishi, Eiji; Mizuguchi, Kenji; Shindo, Naoya; Ojida, Akio
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 3027 - 3034
• a: 9.4276 ± 0.0003 Å
• b: 19.5575 ± 0.0005 Å
• c: 50.822 ± 0.002 Å
• α: 90°
• β: 93.634 ± 0.004°
• γ: 90°
• Cell volume: 9351.7 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.1739
• Residual factor for significantly intense reflections: 0.1375
• Weighted residual factors for significantly intense reflections: 0.3251
• Weighted residual factors for all reflections included in the refinement: 0.3445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1828
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No