Information card for entry 7159806

Structure parameters

• Formula: C21 H18 O3 S Se
• Calculated formula: C21 H18 O3 S Se
• SMILES: [Se](C(S(=O)(=O)c1ccc(cc1)C)C(=O)c1ccccc1)c1ccccc1
• Title of publication: Transition metal-free C(sp³)-H selenation of β-ketosulfones.
• Authors of publication: Abdukerem, Dilshat; Chen, Hui; Mao, Zechuan; Xia, Kun; Zhu, Wenli; Liu, Changhong; Yu, Yuming; Abdukader, Ablimit
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 10
• Pages of publication: 2075 - 2080
• a: 10.005 ± 0.004 Å
• b: 11.035 ± 0.004 Å
• c: 18.194 ± 0.007 Å
• α: 90°
• β: 101.8 ± 0.007°
• γ: 90°
• Cell volume: 1966.3 ± 1.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.1795
• Residual factor for significantly intense reflections: 0.1494
• Weighted residual factors for significantly intense reflections: 0.3917
• Weighted residual factors for all reflections included in the refinement: 0.4049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No