Information card for entry 1566100

Structure parameters

• Formula: C38 H36 B N7 O4 S Zn
• Calculated formula: C38 H36 B N7 O4 S Zn
• SMILES: [Zn]12(OC(=O)c3c(NS(=O)(=O)C)cccc3)[n]3n(c(cc3c3ccccc3)C)[BH](n3[n]1c(c1ccccc1)cc3C)n1[n]2c(c2ccccc2)cc1C
• Title of publication: Salicylate Metal-Binding Isosteres as Fragments for Metalloenzyme Inhibition
• Authors of publication: Jackl, Moritz K.; Seo, Hyeonglim; Karges, Johannes; Kalaj, Mark; Cohen, Seth M.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.78 ± 0.002 Å
• b: 17.966 ± 0.004 Å
• c: 23.194 ± 0.005 Å
• α: 87.678 ± 0.003°
• β: 87.319 ± 0.003°
• γ: 84.581 ± 0.003°
• Cell volume: 4050 ± 1.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No