Information card for entry 4117601

Structure parameters

• Formula: C27 H38 N4 O9 S
• Calculated formula: C24 H30 N4 O9.5 S
• SMILES: S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.O.[NH+]1([C@H]([C@H](C(=C([C@H]1CC)CC)C)C)C)c1ccccc1.[NH+]1([C@@H]([C@@H](C(=C([C@@H]1CC)CC)C)C)C)c1ccccc1
• Title of publication: Highly Diastereoselective Synthesis of Tetrahydropyridines by a C-H Activation-Cyclization-Reduction Cascade
• Authors of publication: Simon Duttwyler; Colin Lu; Arnold L. Rheingold; Robert G. Bergman; Jonathan A. Ellman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 4064 - 4067
• a: 8.07 ± 0.0006 Å
• b: 17.2746 ± 0.0013 Å
• c: 20.2723 ± 0.0016 Å
• α: 96.16 ± 0.004°
• β: 90.466 ± 0.005°
• γ: 90.301 ± 0.004°
• Cell volume: 2809.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No