Information card for entry 4113956

Structure parameters

• Formula: C14 H17 N O2 S2
• Calculated formula: C14 H17 N O2 S2
• SMILES: S=C1SCCN1C(=O)[C@@H]([C@@H](O)c1ccc(cc1)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: 8.0746 ± 0.0008 Å
• b: 12.0053 ± 0.0008 Å
• c: 15.3059 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1483.7 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No