Information card for entry 4026266

Structure parameters

• Formula: C61.33 H91 Cu2 N15.67 O8
• Calculated formula: C46 H68 Cu2 N8 O8
• SMILES: [C@@H]12CCCC[C@H]1[NH]1Cc3[nH]c(C(C)(C)c4[nH]c(C[NH]5[C@@H]6CCCC[C@H]6[NH](Cc6ccc([nH]6)C(C)(C)c6[nH]c(C[NH]2[Cu]21([O]=C(O2)C)OC(=O)C)cc6)[Cu]15(OC(=O)C)OC(=[O]1)C)cc4)cc3
• Title of publication: Pyrrole Macrocyclic Ligands for Cu-Catalyzed Asymmetric Henry Reactions
• Authors of publication: Andrea Gualandi; Lucia Cerisoli; Helen Stoeckli-Evans; Diego Savoia
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3399 - 3408
• a: 27.0758 ± 0.0004 Å
• b: 27.0758 ± 0.0004 Å
• c: 26.8021 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17016.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2 :H
• Hall space group symbol: R 3 2"
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No