Information card for entry 4110639

Structure parameters

• Formula: C14 H25 N O4 S
• Calculated formula: C14 H25 N O4 S
• SMILES: S(=O)(=O)(N1[C@H](C(=O)OCC)[C@@H](C(=C\C)\C1)C)C(C)(C)C
• 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: 9.965 ± 0.001 Å
• b: 10.64 ± 0.005 Å
• c: 15.538 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1647.5 ± 0.9 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: 0.082
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for all reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections: 2.334
• Goodness-of-fit parameter for all reflections included in the refinement: 2.42
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No