Information card for entry 4110096

Structure parameters

• Formula: C16 H23 N O5 S
• Calculated formula: C16 H23 N O5 S
• SMILES: N1(S(=O)(=O)c2ccc(cc2)C)[C@@H](C(C)C)CO[C@H]1CC(=O)OC
• 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: 8.0125 ± 0.0013 Å
• b: 11.2771 ± 0.0018 Å
• c: 19.268 ± 0.003 Å
• α: 90°
• β: 98.652 ± 0.002°
• γ: 90°
• Cell volume: 1721.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No