Information card for entry 1566102

Structure parameters

• Formula: C43 H36 B N7 O S Zn
• Calculated formula: C43 H36 B N7 O S Zn
• SMILES: [Zn]123(Oc4ccccc4c4sc5c([n]14)cccc5)[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: 16.4658 ± 0.0006 Å
• b: 22.9868 ± 0.001 Å
• c: 23.1548 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8764 ± 0.6 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 7
• 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: 0.062
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No