Information card for entry 1554572

Structure parameters

• Formula: C19 H15 N O2 S
• Calculated formula: C19 H15 N O2 S
• SMILES: S1(=O)(=O)N[C@@H](c2c(c3c1cccc3)cccc2)c1ccccc1
• Title of publication: Synthesis of chiral seven-membered cyclic sulfonamides through palladium-catalyzed arylation of cyclic imines
• Authors of publication: Zhao, Zi-Biao; Shi, Lei; Meng, Fan-Jie; Li, Yaming; Zhou, Yong-Gui
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1572
• a: 8.0275 ± 0.0015 Å
• b: 8.0254 ± 0.0017 Å
• c: 12.699 ± 0.003 Å
• α: 90°
• β: 101.787 ± 0.007°
• γ: 90°
• Cell volume: 800.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No