Information card for entry 4113957

Structure parameters

• Formula: C17 H17 N O2 S2
• Calculated formula: C17 H17 N O2 S2
• SMILES: S=C1SCCN1C(=O)[C@H](C)[C@@H](O)c1c2c(ccc1)cccc2
• 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: 9.046 ± 0.0013 Å
• b: 12.5033 ± 0.0018 Å
• c: 14.244 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1611.1 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No