Information card for entry 4113955

Structure parameters

• Formula: C19 H34 F6 N2 Ni O10 S2
• Calculated formula: C19 H30 F6 N2 Ni O10 S2
• SMILES: [Ni]1(OS(=O)(=O)C(F)(F)F)([OH2])([OH2])[N]2[C@@H](C(C)(C)C)COC=2C(C2OC[C@@H]([N]1=2)C(C)(C)C)(C)C.S(=O)(=O)([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: 9.5295 ± 0.0009 Å
• b: 12.2497 ± 0.0012 Å
• c: 25.703 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3000.4 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0801
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No