Information card for entry 4110097

Structure parameters

• Formula: C16 H23 N O5 S
• Calculated formula: C16 H23 N O5 S
• SMILES: S(=O)(=O)(N[C@@H](C(C)C)CO/C=C/C(=O)OC)c1ccc(cc1)C
• Title of publication: Bisphosphine-Catalyzed Mixed Double-Michael Reactions: Asymmetric Synthesis of Oxazolidines, Thiazolidines, and Pyrrolidines
• Authors of publication: Vardhineedi Sriramurthy; Gregg A. Barcan; Ohyun Kwon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12928 - 12929
• a: 8.149 ± 0.004 Å
• b: 9.248 ± 0.004 Å
• c: 11.916 ± 0.005 Å
• α: 90°
• β: 97.912 ± 0.005°
• γ: 90°
• Cell volume: 889.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No