Information card for entry 7101682

Structure parameters

• Formula: C28 H32 Cu N2 O4 S4
• Calculated formula: C28 H32 Cu N2 O4 S4
• SMILES: [Cu]1([NH]([C@@H]2[C@H](CCCC2)[NH]1Cc1sc(c2cccs2)cc1)Cc1sc(c2sccc2)cc1)(OC(=O)C)OC(=O)C.[Cu]1([NH]([C@H]2[C@@H](CCCC2)[NH]1Cc1sc(c2cccs2)cc1)Cc1sc(c2sccc2)cc1)(OC(=O)C)OC(=O)C
• Title of publication: Highly enantioselective nitroaldol reaction catalyzed by new chiral copper complexes.
• Authors of publication: Bandini, Marco; Piccinelli, Fabio; Tommasi, Simona; Umani-Ronchi, Achille; Ventrici, Caterina
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 6
• Pages of publication: 616 - 618
• a: 20.9769 ± 0.0019 Å
• b: 13.9008 ± 0.0012 Å
• c: 12.2335 ± 0.0011 Å
• α: 90°
• β: 123.831 ± 0.001°
• γ: 90°
• Cell volume: 2963.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1887
• Weighted residual factors for all reflections included in the refinement: 0.2073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No