Information card for entry 4112351

Structure parameters

• Formula: C27 H30 N2 O
• Calculated formula: C27 H30 N2 O
• SMILES: c1ccc(CN2C(=O)[C@@H]([C@@H](Nc3ccccc3CC2)c2ccccc2)C(C)C)cc1.c1ccc(CN2C(=O)[C@H]([C@H](Nc3ccccc3CC2)c2ccccc2)C(C)C)cc1
• Title of publication: Synthesis of Medium Ring Nitrogen Heterocycles via a Tandem Copper-Catalyzed C-N Bond Formation-Ring-Expansion Process
• Authors of publication: Artis Klapars; Sean Parris; Kevin W. Anderson; Stephen L. Buchwald
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 3529 - 3533
• a: 28.661 ± 0.002 Å
• b: 28.661 ± 0.002 Å
• c: 14.6656 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10433.1 ± 1.6 ų
• Cell temperature: 194 ± 2 K
• Ambient diffraction temperature: 194 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.2802
• Weighted residual factors for all reflections included in the refinement: 0.2952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No