Information card for entry 1566094

Structure parameters

• Formula: C40.62 H37.25 B N7 O4 Zn
• Calculated formula: C40.622 H37.247 B N7 O4 Zn
• 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: 11.6546 ± 0.0009 Å
• b: 14.6697 ± 0.0011 Å
• c: 21.3858 ± 0.0017 Å
• α: 90°
• β: 97.912 ± 0.003°
• γ: 90°
• Cell volume: 3621.5 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0478
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No