Information card for entry 4113953

Structure parameters

• Formula: C17 H30 Cl2 N2 Ni O2
• Calculated formula: C15.1111 H26.6667 Cl1.77778 N1.77778 Ni0.888889 O1.77778
• SMILES: [Ni]1(Cl)(Cl)[N]2=C(OC[C@@H]2C(C)(C)C)C(C2=[N]1[C@H](CO2)C(C)(C)C)(C)C
• 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: 13.065 ± 0.002 Å
• b: 14.977 ± 0.003 Å
• c: 21.809 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4267.5 ± 1.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• 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: 0.1003
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No