Information card for entry 1566092

Structure parameters

• Formula: C40 H35 B N8 O Zn
• Calculated formula: C40 H35 B N8 O Zn
• SMILES: [Zn]123(Oc4c(c5[n]3cccn5)cccc4)[n]3n(c(cc3c3ccccc3)C)[BH](n3[n]2c(c2ccccc2)cc3C)n2[n]1c(c1ccccc1)cc2C
• 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: 11.4421 ± 0.0007 Å
• b: 22.4577 ± 0.0012 Å
• c: 13.4441 ± 0.0009 Å
• α: 90°
• β: 96.516 ± 0.002°
• γ: 90°
• Cell volume: 3432.3 ± 0.4 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.0608
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No