Information card for entry 4030048

Structure parameters

• Formula: C20 H21 N O3 S
• Calculated formula: C20 H21 N O3 S
• SMILES: S(=O)(=O)(N1C[C@]2(c3ccccc3)[C@H]([C@@H]2C1)C(=O)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@]2(c3ccccc3)[C@@H]([C@H]2C1)C(=O)C)c1ccc(cc1)C
• Title of publication: Synthesis of α-Substituted Vinylsulfonium Salts and Their Application as Annulation Reagents in the Formation of Epoxide- and Cyclopropane-Fused Heterocycles.
• Authors of publication: Matlock, Johnathan V.; Fritz, Sven P.; Harrison, Stephen A.; Coe, Diane M.; McGarrigle, Eoghan M.; Aggarwal, Varinder K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10226
• a: 21.552 ± 0.003 Å
• b: 11.0789 ± 0.0017 Å
• c: 15.085 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3601.9 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No