Information card for entry 4030050

Structure parameters

• Formula: C23 H23 N O3 S
• Calculated formula: C23 H23 N O3 S
• SMILES: S(=O)(=O)(N1C[C@H](c2ccccc2)[C@@](O)(c2ccccc2)C1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H](c2ccccc2)[C@](O)(c2ccccc2)C1)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: 22.992 ± 0.003 Å
• b: 5.808 ± 0.0007 Å
• c: 14.7738 ± 0.0019 Å
• α: 90°
• β: 92.558 ± 0.01°
• γ: 90°
• Cell volume: 1970.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1428
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No