Information card for entry 1545451

Structure parameters

• Formula: C29 H33 Cl3 N2 O4 S2
• Calculated formula: C29 H33 Cl3 N2 O4 S2
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@H](C1)Cc1ccccc1)CCN(S(=O)(=O)c1ccc(cc1)C)C2)c1ccc(cc1)C.ClC(Cl)Cl
• Title of publication: Nucleophilic Dearomatization of Pyridines under Enamine Catalysis: Regio-, Diastereo-, and Enantioselective Addition of Aldehydes to Activated N-Alkylpyridinium Salts.
• Authors of publication: Bertuzzi, Giulio; Sinisi, Alessandro; Pecorari, Daniel; Caruana, Lorenzo; Mazzanti, Andrea; Bernardi, Luca; Fochi, Mariafrancesca
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 834 - 837
• a: 10.6471 ± 0.0008 Å
• b: 17.0945 ± 0.0012 Å
• c: 17.2371 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3137.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0773
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.2111
• Weighted residual factors for all reflections included in the refinement: 0.2165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No