Information card for entry 4020425

Structure parameters

• Formula: C31 H38 N2 O5 S2
• Calculated formula: C31 H38 N2 O5 S2
• SMILES: S(=O)(=O)(N=[S@](=O)(C[C@@H](C=C)c1ccc(cc1)N(=O)=O)c1ccccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: Asymmetric Decarboxylative Claisen Rearrangement Reactions of Sulfoximine-Substituted Allylic Tosylacetic Esters
• Authors of publication: Donald Craig; Fabienne Grellepois; Andrew J. P. White
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 6827 - 6832
• a: 5.9105 ± 0.0005 Å
• b: 9.4071 ± 0.0008 Å
• c: 27.0869 ± 0.0019 Å
• α: 90°
• β: 94.813 ± 0.007°
• γ: 90°
• Cell volume: 1500.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No