Information card for entry 4113954

Structure parameters

• Formula: C38 H60 F12 N4 Ni2 O16 S4
• Calculated formula: C38 H60 F12 N4 Ni2 O16 S4
• SMILES: [Ni]12(OS(=O)(=O)C(F)(F)F)([N]3[C@H](COC=3C(C3OC[C@@H]([N]1=3)C(C)(C)C)(C)C)C(C)(C)C)OS(=[O][Ni]1([N]3=C(OC[C@@H]3C(C)(C)C)C(C3=[N]1[C@@H](C(C)(C)C)CO3)(C)C)(OS(=O)(=O)C(F)(F)F)OS(=[O]2)(=O)C(F)(F)F)(=O)C(F)(F)F
• Title of publication: Ni(II) Bis(oxazoline)-Catalyzed Enantioselective Syn Aldol Reactions of N-Propionylthiazolidinethiones in the Presence of Silyl Triflates
• Authors of publication: David A. Evans; C. Wade Downey; Jed L. Hubbs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 8706 - 8707
• a: 9.5084 ± 0.0013 Å
• b: 11.7595 ± 0.0016 Å
• c: 24.704 ± 0.004 Å
• α: 90°
• β: 95.202 ± 0.003°
• γ: 90°
• Cell volume: 2750.9 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No