Information card for entry 7020893

Structure parameters

• Formula: C39 H44 N4 O4 S2
• Calculated formula: C39 H44 N4 O4 S2
• SMILES: c12cccc([C@@H](C)N(CCN(CCN([C@H]1C)S(=O)(=O)c1ccc(cc1)C)[C@H](c1cccc3ccccc13)C)S(=O)(=O)c1ccc(cc1)C)n2
• Title of publication: Asymmetric cyclopropanation of olefins catalysed by Cu(i) complexes of chiral pyridine-containing macrocyclic ligands (Pc-L*).
• Authors of publication: Castano, Brunilde; Guidone, Stefano; Gallo, Emma; Ragaini, Fabio; Casati, Nicola; Macchi, Piero; Sisti, Massimo; Caselli, Alessandro
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 7
• Pages of publication: 2451 - 2462
• a: 9.767 ± 0.0004 Å
• b: 14.255 ± 0.0005 Å
• c: 25.9891 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3618.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1506
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No