Information card for entry 1566097

Structure parameters

• Formula: C44 H42 B N10 O2 Zn
• Calculated formula: C44 H41 B N10 O2 Zn
• SMILES: [Zn]123(OC(=N[O]1C)c1c4[nH]nnc4ccc1)[n]1n(c(cc1c1ccccc1)C)[BH](n1[n]3c(cc1C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1.c1ccccc1
• 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: 12.4046 ± 0.0017 Å
• b: 12.5836 ± 0.0017 Å
• c: 14.653 ± 0.002 Å
• α: 88.179 ± 0.005°
• β: 66.003 ± 0.004°
• γ: 74.862 ± 0.004°
• Cell volume: 2009.9 ± 0.5 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.0396
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No