Information card for entry 4109243

Structure parameters

• Formula: C21 H23 N O4 S
• Calculated formula: C21 H23 N O4 S
• SMILES: N1([C@@H]([C@@]1(C)[C@@H](O)C#C)COCc1ccccc1)S(=O)(=O)c1ccc(C)cc1.N1([C@H]([C@]1(C)[C@H](O)C#C)COCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
• Title of publication: Tetrasubstituted Pyrrolidines via a Tandem Aza-Payne/Hydroamination Reaction
• Authors of publication: Jennifer M. Schomaker; Andrea R. Geiser; Rui Huang; Babak Borhan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3794 - 3795
• a: 10.475 ± 0.002 Å
• b: 22.938 ± 0.005 Å
• c: 9.1934 ± 0.0018 Å
• α: 90°
• β: 113.49 ± 0.03°
• γ: 90°
• Cell volume: 2025.9 ± 0.8 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
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No