Information card for entry 4113958

Structure parameters

• Formula: C13 H14 Cl N O2 S2
• Calculated formula: C13 H14 Cl N O2 S2
• SMILES: S=C1SCCN1C(=O)[C@@H]([C@H](c1ccc(Cl)cc1)O)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: 7.685 ± 0.001 Å
• b: 8.4184 ± 0.0011 Å
• c: 11.5718 ± 0.0015 Å
• α: 90°
• β: 91.589 ± 0.002°
• γ: 90°
• Cell volume: 748.35 ± 0.17 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No