Information card for entry 4118054

Structure parameters

• Formula: C31 H29 Cl3 Cu Fe N2 P
• Calculated formula: C31 H29 Cl3 Cu Fe N2 P
• SMILES: [Cu@@]12([P]([c]34[c]5([Fe]6789%10%113([cH]5[cH]6[cH]47)[cH]3[cH]8[cH]9[cH]%10[cH]%113)[C@H]([N]2=Cc2[n]1cccc2)C)(c1ccccc1)c1ccccc1)Cl.ClCCl
• 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: 11.4605 ± 0.0006 Å
• b: 10.9335 ± 0.0006 Å
• c: 13.1568 ± 0.0007 Å
• α: 90°
• β: 111.428 ± 0.003°
• γ: 90°
• Cell volume: 1534.64 ± 0.15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No