Information card for entry 7135920

Structure parameters

• Formula: C22 H26 O3 S
• Calculated formula: C22 H26 O3 S
• Title of publication: Pd-Catalyzed Regioselective Synthesis of Allenyl Sulfones via Sulfinate-Enabled Isomerization
• Authors of publication: Ma, Shengming; Fan, Shiwen; Chen, Zhaoqiang; Li, Wenya; Qian, Hui
• Journal of publication: Chemical Communications
• Year of publication: 2026
• a: 15.5435 ± 0.0004 Å
• b: 9.0705 ± 0.0002 Å
• c: 16.4587 ± 0.0005 Å
• α: 90°
• β: 117.152 ± 0.004°
• γ: 90°
• Cell volume: 2064.75 ± 0.12 ų
• Cell temperature: 224 ± 20 K
• Ambient diffraction temperature: 224 ± 20 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No