Information card for entry 4117599

Structure parameters

• Formula: C31.5 H40 N4 O9 S
• Calculated formula: C31.5 H40 N4 O9 S
• 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: 23.154 ± 0.0012 Å
• b: 14.5068 ± 0.0007 Å
• c: 21.9732 ± 0.0011 Å
• α: 90°
• β: 118.006 ± 0.001°
• γ: 90°
• Cell volume: 6516.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No