Information card for entry 4117492

Structure parameters

• Formula: C31 H29 Cu N3 O5
• Calculated formula: C31 H29 Cu N3 O5
• SMILES: [Cu]123([N]4=C(C=C5N2C(c2c5cccc2)=CC2OC[C@@H]([N]3=2)c2ccccc2)OC[C@@H]4c2ccccc2)OC(=[O]1)C.OC
• Title of publication: Highly Enantioselective Copper-Catalyzed Alkylation of β-Ketoesters and Subsequent Cyclization to Spirolactones/Bi-spirolactones
• Authors of publication: Qing-Hai Deng; Hubert Wadepohl; Lutz H. Gade
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2946 - 2949
• a: 10.592 ± 0.005 Å
• b: 13.611 ± 0.007 Å
• c: 18.762 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2705 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0441
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No