Information card for entry 4116160

Structure parameters

• Formula: C18 H24 O5 S
• Calculated formula: C18 H24 O5 S
• SMILES: S(C(=O)C[C@H](C(C(=O)OC)C(=O)OC)c1ccccc1)C(C)(C)C
• Title of publication: Enantioselective Lewis Acid Catalyzed Michael Reactions of Alkylidene Malonates. Catalysis by C2-Symmetric Bis(oxazoline) Copper(II) Complexes in the Synthesis of Chiral, Differentiated Glutarate Esters
• Authors of publication: David A. Evans; Tomislav Rovis; Marisa C. Kozlowski; C. Wade Downey; Jason S. Tedrow
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 9134 - 9142
• a: 19.4947 ± 0.0001 Å
• b: 5.8781 ± 0.0002 Å
• c: 17.7056 ± 0.0006 Å
• α: 90°
• β: 111.701 ± 0.002°
• γ: 90°
• Cell volume: 1885.12 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No