Information card for entry 1553972

Structure parameters

• Formula: C15 H11 F O5 S
• Calculated formula: C15 H11 F O5 S
• SMILES: O=S(=O)(F)CC1OC(=O)c2ccc(Oc3ccccc3)cc12
• Title of publication: Rhodium(iii)-catalyzed Oxidative Coupling of N-Methoxybenzamides and Ethenesulfonyl fluoride: a C‒H Bond Activation Strategy for the Preparation of 2-Aryl ethenesulfonyl fluorides and Sulfonyl fluoride Substituted γ-Lactams
• Authors of publication: Wang, Shi-Meng; Li, Chen; Leng, Jing; Bukhari, Syed Nasir Abbas; Qin, Hua-Li
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 1411
• a: 8.6492 ± 0.0009 Å
• b: 6.7929 ± 0.0008 Å
• c: 25.645 ± 0.003 Å
• α: 90°
• β: 98.112 ± 0.002°
• γ: 90°
• Cell volume: 1491.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1039
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.216
• Weighted residual factors for all reflections included in the refinement: 0.2291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No