Information card for entry 4032131

Structure parameters

• Formula: C19 H18 O4 S
• Calculated formula: C19 H18 O4 S
• SMILES: S(=O)(=O)(CC1(C(=C\c2ccccc2)/C(=O)OC1)C)c1ccccc1
• Title of publication: Synthesis of Sulfonylated Lactones via Ag-Catalyzed Cascade Sulfonylation/Cyclization of 1,6-Enynes with Sodium Sulfinates.
• Authors of publication: Wu, Wanqing; Yi, Songjian; Yu, Yue; Huang, Wei; Jiang, Huanfeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 2
• Pages of publication: 1224 - 1230
• a: 8.9705 ± 0.0004 Å
• b: 9.4409 ± 0.0007 Å
• c: 10.5838 ± 0.0007 Å
• α: 96.267 ± 0.006°
• β: 111.946 ± 0.005°
• γ: 99.63 ± 0.005°
• Cell volume: 805.1 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No