Information card for entry 2010412

Structure parameters

• Formula: C16 H17 N O3 S
• Calculated formula: C16 H17 N O3 S
• SMILES: S(=O)(c1ccc(cc1)C)C1=C[C@H]([C@@H]2[C@H](C1)C(=O)NC2=O)C
• Title of publication: The Diels-Alder Adduct of an Enantiopure 2-Sulfinyldiene and Maleimide: (1S,2R,3S,R~s~)-3-Methyl-5-p-toluenesulfinylcyclohex-4-en-1,2-dicarboximide
• Authors of publication: P. Gosselin; E. Bonfand; C. Maignan; R. Retoux
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Pages of publication: 94 - 96
• a: 8.5143 ± 0.0007 Å
• b: 11.8171 ± 0.0006 Å
• c: 14.752 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1484.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1108
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No