Information card for entry 4102274

Structure parameters

• Formula: C54.5 H53.35 Cu F6 N5 O8.175 S2
• Calculated formula: C54.5 H49 Cu F6 N5 O8.175 S2
• SMILES: [Cu]12([OH2])[n]3c(cccc3[C@@H]3[NH]2[C@H]([C@@H](N3Cc2ccccc2)c2ccccc2)c2ccccc2)[C@@H]2[NH]1[C@H]([C@@H](N2Cc1ccccc1)c1ccccc1)c1ccccc1.[Cu]12([OH2])[n]3c(cccc3[C@H]3[NH]2[C@@H]([C@H](N3Cc2ccccc2)c2ccccc2)c2ccccc2)[C@H]2[NH]1[C@@H]([C@H](N2Cc1ccccc1)c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O.O.c1(ccccc1)C
• Title of publication: Chiral Bis(imidazolidine)pyridine-Cu(OTf)2: Catalytic Asymmetric Endo-Selective [3 + 2] Cycloaddition of Imino Esters with Nitroalkenes
• Authors of publication: Takayoshi Arai; Asami Mishiro; Naota Yokoyama; Kuniko Suzuki; Hiroyasu Sato
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5338 - 5339
• a: 9.686 ± 0.0012 Å
• b: 11.3379 ± 0.0015 Å
• c: 24.442 ± 0.003 Å
• α: 87.917 ± 0.003°
• β: 82.601 ± 0.003°
• γ: 89.81 ± 0.004°
• Cell volume: 2660.1 ± 0.6 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93.1 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No