Information card for entry 4117602

Structure parameters

• Formula: C27 H29 N
• Calculated formula: C27 H29 N
• SMILES: N1([C@@H]([C@@H](C(=C(c2ccccc2)[C@@H]1c1ccccc1)C)C)C)Cc1ccccc1.N1([C@H]([C@H](C(=C(c2ccccc2)[C@H]1c1ccccc1)C)C)C)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: 8.6058 ± 0.0002 Å
• b: 10.5399 ± 0.0002 Å
• c: 12.7879 ± 0.0003 Å
• α: 83.815 ± 0.001°
• β: 84.729 ± 0.001°
• γ: 67.359 ± 0.001°
• Cell volume: 1062.69 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No