Information card for entry 1559954

Structure parameters

• Formula: C10 H13 F2 N O4 S2
• Calculated formula: C10 H13 F2 N O4 S2
• Title of publication: 2-Mercaptomethyl-thiazolidines use conserved aromatic‒S interactions to achieve broad-range inhibition of metallo-β-lactamases
• Authors of publication: Rossi, Maria-Agustina; Martinez, Veronica; Hinchliffe, Philip; Mojica, Maria F.; Castillo, Valerie; Moreno, Diego M.; Smith, Ryan; Spellberg, Brad; Drusano, George L.; Banchio, Claudia; Bonomo, Robert A.; Spencer, James; Vila, Alejandro J.; Mahler, Graciela
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2898 - 2908
• a: 6.9704 ± 0.0003 Å
• b: 8.0097 ± 0.0003 Å
• c: 11.9695 ± 0.0005 Å
• α: 90°
• β: 100.105 ± 0.002°
• γ: 90°
• Cell volume: 657.9 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No