Information card for entry 7223872

Structure parameters

• Formula: C26 H34 O3 S
• Calculated formula: C26 H34 O3 S
• SMILES: C1(=O)[C@@]2(C)CC[C@@H]3[C@]4(CC[C@@H](CC4=CC[C@H]3[C@@H]2CC1)OS(c1ccc(C)cc1)=O)C
• Title of publication: Sulfination of alcohols with sodium sulfinates promoted by BF3·OEt2: an unexpected access
• Authors of publication: Huang, Mingming; Hu, Liangzhen; Shen, Hang; Liu, Qing; Hussain, Muhammad Ijaz; Pan, Jing; Xiong, Yan
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1874
• a: 9.7748 ± 0.001 Å
• b: 36.406 ± 0.003 Å
• c: 6.5704 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2338.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No