Information card for entry 7109034

Structure parameters

• Formula: C19 H20 N2 O4 S
• Calculated formula: C19 H20 N2 O4 S
• SMILES: S(=O)(=O)(N1[C@H]([C@H](N(=O)=O)C[C@H]1C=C)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]([C@@H](N(=O)=O)C[C@@H]1C=C)c1ccccc1)c1ccc(cc1)C
• Title of publication: Diastereoselective synthesis of pyrrolidine derivatives via a one-pot nitro-Mannich/hydroamination cascade using base and gold catalysis
• Authors of publication: Andrej Duris; David M. Barber; Hitesh J. Sanganee; Darren J. Dixon
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2777
• a: 7.4965 ± 0.0002 Å
• b: 10.6303 ± 0.0002 Å
• c: 11.663 ± 0.0003 Å
• α: 100.531 ± 0.0009°
• β: 94.2654 ± 0.0009°
• γ: 96.0409 ± 0.001°
• Cell volume: 904.52 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0535
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections: 0.12
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9271
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No