Information card for entry 2201012

Structure parameters

• Common name: Cu(S,S)-bis(isopropyloxazoline)(trifluoromethanesulfonate)~2^.^THF
• Chemical name: [(4S,4'S)-4,4',5,5'-Tetrahydro-4,4'-diisopropyl-2,2'- (dibenzylmethylene)dioxazole-κ^2^N,N']bis(trifluoromethanesulfonato- kO)copper(II) tetrahydrofuran solvate
• Formula: C33 H42 Cu F6 N2 O9 S2
• Calculated formula: C33 H42 Cu F6 N2 O9 S2
• SMILES: [Cu]1(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)N2[C@H](CO[C@@H]2C([C@@H]2OC[C@@H](N12)C(C)C)(Cc1ccccc1)Cc1ccccc1)C(C)C.O1CCCC1
• Title of publication: A solution phase catalyst for an enantioselective Diels‒Alder reaction
• Authors of publication: C. Mariuska Reynoso-Paz; Marilyn M. Olmstead; Mark J. Kurth; Neil E. Schore
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: m310 - m312
• a: 10.5996 ± 0.0014 Å
• b: 17.933 ± 0.002 Å
• c: 19.575 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3720.9 ± 0.9 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 2 K
• Number of distinct elements: 7
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes