Information card for entry 4118053

Structure parameters

• Formula: C21 H30 N2 O
• Calculated formula: C21 H30 N2 O
• SMILES: C1([C@@H]2CCC[C@H]1CC[C@H]2c1ccccc1)=NN1CCC[C@H]1COC
• Title of publication: Highly Diastereo- and Enantioselective Cu-Catalyzed [3 + 3] Cycloaddition of Propargyl Esters with Cyclic Enamines toward Chiral Bicyclo[n.3.1] Frameworks
• Authors of publication: Cheng Zhang; Xin-Hu Hu; Ya-Hui Wang; Zhuo Zheng; Jie Xu; Xiang-Ping Hu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9585 - 9588
• a: 7.4936 ± 0.0007 Å
• b: 12.4907 ± 0.0011 Å
• c: 19.9825 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1870.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No