Information card for entry 4117603

Structure parameters

• Formula: C27 H29 N
• Calculated formula: C27 H29 N
• SMILES: N1([C@H](C(=C([C@H]([C@H]1C)C)C)c1ccccc1)c1ccccc1)Cc1ccccc1
• 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: 8.6491 ± 0.0004 Å
• b: 9.9416 ± 0.0004 Å
• c: 24.6891 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2122.91 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No