Information card for entry 7708058

Structure parameters

• Formula: C14 H10 O2 S2 Zn
• Calculated formula: C14 H10 O2 S2 Zn
• 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: 7.5612 ± 0.0006 Å
• b: 12.5681 ± 0.001 Å
• c: 13.8362 ± 0.0011 Å
• α: 90°
• β: 100.036 ± 0.003°
• γ: 90°
• Cell volume: 1294.73 ± 0.18 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No