Information card for entry 4030594

Structure parameters

• Formula: C34 H42 N2 O8 S
• Calculated formula: C34 H42 N2 O8 S
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H]([C@@H]1C(=O)OCC)CC(=O)OCC)[C@H](NC(=O)OC(C)(C)C)c1cc2ccccc2cc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]([C@H]([C@H]1C(=O)OCC)CC(=O)OCC)[C@@H](NC(=O)OC(C)(C)C)c1cc2ccccc2cc1)c1ccc(cc1)C
• Title of publication: Proline-Catalyzed Sequential syn-Mannich and [4 + 1]-Annulation Cascade Reactions To Form Densely Functionalized Pyrrolidines.
• Authors of publication: Aher, Ravindra D.; Kumar, B. Senthil; Sudalai, Arumugam
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 2024 - 2031
• a: 11.8115 ± 0.0015 Å
• b: 12.0852 ± 0.0016 Å
• c: 13.2004 ± 0.0018 Å
• α: 94.688 ± 0.009°
• β: 106.38 ± 0.009°
• γ: 105.365 ± 0.008°
• Cell volume: 1718.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No