Information card for entry 1566093

Structure parameters

• Formula: C39 H36 B N9 O2 Zn
• Calculated formula: C39 H36 B N9 O2 Zn
• SMILES: [Zn]12(n3nnc4c3cccc4C3(O)COC3)[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: 11.4528 ± 0.0007 Å
• b: 11.6697 ± 0.0006 Å
• c: 13.8501 ± 0.0007 Å
• α: 80.236 ± 0.002°
• β: 88.814 ± 0.002°
• γ: 73.751 ± 0.002°
• Cell volume: 1750.69 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No