Information card for entry 7160419

Structure parameters

• Formula: C16 H16 O2 S
• Calculated formula: C16 H16 O2 S
• Title of publication: Construction of multi-functionalized carbon chains by Ni-catalyzed carbosulfonylation of butadiene.
• Authors of publication: Liu, Yan; Zhang, Xiang-Xin; Li, Xue-Ting; Xu, Su-Yang; Ji, Ding-Wei; Chen, Qing-An
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 15
• Pages of publication: 3619 - 3628
• a: 9.78749 ± 0.00019 Å
• b: 15.2412 ± 0.0002 Å
• c: 10.1184 ± 0.0002 Å
• α: 90°
• β: 108.564 ± 0.002°
• γ: 90°
• Cell volume: 1430.86 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0626
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No