Information card for entry 7708059

Structure parameters

• Formula: C20 H22 O2 S2 Zn
• Calculated formula: C20 H22 O2 S2 Zn
• SMILES: [Zn]12([S]=C3C(=CC=CC(=C3)C(C)C)O1)[S]=C1C(=CC=CC(=C1)C(C)C)O2
• Title of publication: Zinc thiotropolone combinations as inhibitors of the SARS-CoV-2 main protease.
• Authors of publication: DeLaney, Christopher; Sheng, Yan; Pectol, D. Chase; Vantansever, Erol; Zhang, Hanyuan; Bhuvanesh, Nattamai; Salas, Isaiah; Liu, Wenshe R.; Fierke, Carol F.; Darensbourg, Marcetta Y.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 35
• Pages of publication: 12226 - 12233
• a: 12.4113 ± 0.0008 Å
• b: 10.4092 ± 0.0007 Å
• c: 15.6036 ± 0.001 Å
• α: 90°
• β: 108.298 ± 0.002°
• γ: 90°
• Cell volume: 1913.9 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• 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: 0.0406
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No