Information card for entry 4108957

Structure parameters

• Formula: C18 H21 N O3 S
• Calculated formula: C18 H21 N O3 S
• SMILES: S(C1=CC(=O)C=CC1=N[C@@H](C1CCCCC1)[C@@H]1OC(=O)C=C1)C
• Title of publication: Three-Component Ag-Catalyzed Enantioselective Vinylogous Mannich and Aza-Diels-Alder Reactions with Alkyl-Substituted Aldehydes
• Authors of publication: Hiroki Mandai; Kyoko Mandai; Marc L. Snapper; Amir H. Hoveyda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 17961 - 17969
• a: 8.6986 ± 0.0012 Å
• b: 10.158 ± 0.0014 Å
• c: 19.095 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1687.2 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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 all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No