Information card for entry 7121694

Structure parameters

• Formula: C43 H39 N6 O12 S2
• Calculated formula: C43 H39 N6 O12 S2
• Title of publication: Mercaptoacetate thioesters and their hydrolysate mercaptoacetic acids jointly inhibit metallo-β-lactamase L1.
• Authors of publication: Chen, Cheng; Xiang, Yang; Liu, Ya; Hu, Xiangdong; Yang, Ke-Wu
• Journal of publication: MedChemComm
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 1172 - 1177
• a: 5.097 ± 0.002 Å
• b: 11.161 ± 0.005 Å
• c: 20.474 ± 0.01 Å
• α: 76.969 ± 0.009°
• β: 86.696 ± 0.011°
• γ: 84.67 ± 0.012°
• Cell volume: 1129 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3012
• Residual factor for significantly intense reflections: 0.2141
• Weighted residual factors for significantly intense reflections: 0.4191
• Weighted residual factors for all reflections included in the refinement: 0.4764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No