Information card for entry 7062687

Structure parameters

• Formula: C16 H15 Cl O3 S
• Calculated formula: C16 H15 Cl O3 S
• SMILES: Clc1ccc(S(=O)(=O)CC(=C)c2ccc(OC)cc2)cc1
• Title of publication: Regiodivergent sulfonylation of terminal olefins via dearomative rearrangement
• Authors of publication: Blé-González, Ever A.; Isbel, Stephen R.; Ojo, Olatunji S.; Hillesheim, Patrick C.; Zeller, Matthias; Bugarin, Alejandro
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 36
• Pages of publication: 17020 - 17025
• a: 7.5988 ± 0.0004 Å
• b: 7.6069 ± 0.0004 Å
• c: 13.6966 ± 0.0007 Å
• α: 91.485 ± 0.003°
• β: 95.543 ± 0.003°
• γ: 108.404 ± 0.003°
• Cell volume: 746.37 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No