Information card for entry 1566095

Structure parameters

• Formula: C39 H35 B N8 O2 Zn
• Calculated formula: C39 H35 B N8 O2 Zn
• SMILES: [Zn]123([O]=C(OC)c4cccc5ncn1c45)[n]1n(c(cc1c1ccccc1)C)[BH](n1[n]2c(c2ccccc2)cc1C)n1[n]3c(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: 17.7615 ± 0.0005 Å
• b: 17.8877 ± 0.0006 Å
• c: 21.437 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6810.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• 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