Information card for entry 1574140

Structure parameters

• Formula: C14 H8 Cl F3 O5 S
• Calculated formula: C14 H8 Cl F3 O5 S
• SMILES: [Cl+]1c2c(cc(cc2)C(=O)O)c2c1cccc2.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: A general approach for activity-based protein profiling of oxidoreductases with redox-differentiated diarylhalonium warheads
• Authors of publication: Krammer, Leo; Darnhofer, Barbara; Kljajic, Marko; Liesinger, Laura; Schittmayer, Matthias; Neshchadin, Dmytro; Gescheidt, Georg; Kollau, Alexander; Mayer, Bernd; Fischer, Roland C.; Wallner, Silvia; Macheroux, Peter; Birner-Gruenberger, Ruth; Breinbauer, Rolf
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 6240 - 6256
• a: 6.6746 ± 0.0004 Å
• b: 8.0822 ± 0.0006 Å
• c: 13.784 ± 0.001 Å
• α: 95.756 ± 0.002°
• β: 99.723 ± 0.002°
• γ: 97.231 ± 0.002°
• Cell volume: 721.43 ± 0.09 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 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: 0.0369
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No