Information card for entry 7132770

Structure parameters

• Common name: wc
• Chemical name: wc
• Formula: C13 H14 Cl N O4 S
• Calculated formula: C13 H14 Cl N O4 S
• SMILES: S(CC(=O)c1ccc(Cl)cc1)C[C@H](NC(=O)C)C(=O)O
• Title of publication: β-Carbonyl sulfonium enables cysteine-specific bioconjugation for activity-based protein profiling in live cells.
• Authors of publication: Wan, Chuan; Yang, Dongyan; Guo, Xiaochun; Zhang, Tuanjie; Ruan, Zhijun; Dai, Chuan; Xing, Yun; Yin, Feng; Wang, Rui; Li, Zigang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 27
• Pages of publication: 3725 - 3728
• a: 5.5934 ± 0.0002 Å
• b: 10.4137 ± 0.0003 Å
• c: 12.5612 ± 0.0004 Å
• α: 90°
• β: 97.969 ± 0.003°
• γ: 90°
• Cell volume: 724.6 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No