Information card for entry 4110638

Structure parameters

• Formula: C22 H36 N2 O5 S2
• Calculated formula: C22 H36 N2 O5 S2
• SMILES: S(c1ccccc1)(/C=C([C@H]([C@H](NS(=O)(=O)C(C)(C)C)C(=O)OCC)C(C)C)\C)(=NC)=O
• Title of publication: Functionalized Chiral Vinyl Aminosulfoxonium Salts: Asymmetric Synthesis and Application to the Synthesis of Enantiopure Unsaturated Prolines, β,γ-Dehydro Amino Acids, and Cyclopentanoid Keto Aminosulfoxonium Ylides
• Authors of publication: Shashi Kant Tiwari; Hans-Joachim Gais; Andreas Lindenmaier; Gadamsetti Surendra Babu; Gerhard Raabe; Leleti Rajender Reddy; Franz Köhler; Markus Günter; Stefan Koep; Vijaya Bhaskara Reddy Iska
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 7360 - 7373
• a: 8.3297 ± 0.0002 Å
• b: 13.933 ± 0.004 Å
• c: 21.481 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2493 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections: 2.92
• Goodness-of-fit parameter for all reflections included in the refinement: 2.99
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No