Information card for entry 1566406

Structure parameters

• Formula: C10 H11 Cl F N O2
• Calculated formula: C10 H11 Cl F N O2
• SMILES: Cl[C@@H](F)C(=O)N[C@H](c1ccccc1)CO
• 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: 5.1224 ± 0.0002 Å
• b: 8.268 ± 0.0003 Å
• c: 24.1637 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1023.38 ± 0.07 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No