Information card for entry 4121720

Structure parameters

• Formula: C16.5 H27 Cl3 Cu1.5 N3 O15
• Calculated formula: C17 H32 Cl2 Cu N2 O12
• SMILES: [Cu]1([N]2=C(OC[C@@H]2C(C)(C)C)C(C2=[N]1[C@H](CO2)C(C)(C)C)(C)C)(O)O.Cl(=O)(=O)(=O)[O-].[O-]Cl(=O)(=O)=O
• Title of publication: Dynamic kinetic asymmetric [3 + 2] annulation reactions of aminocyclopropanes.
• Authors of publication: de Nanteuil, Florian; Serrano, Eloisa; Perrotta, Daniele; Waser, Jerome
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 17
• Pages of publication: 6239 - 6242
• a: 9.4821 ± 0.0009 Å
• b: 9.4938 ± 0.0007 Å
• c: 14.3422 ± 0.0019 Å
• α: 90°
• β: 103.497 ± 0.009°
• γ: 90°
• Cell volume: 1255.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No