Information card for entry 7101799

Structure parameters

• Formula: C18 H24 O7
• Calculated formula: C18 H24 O7
• SMILES: O=C(OCC)[C@H]([C@@](O)(C(=O)OCC)CC(=O)C)c1ccc(OC)cc1
• Title of publication: Dynamic kinetic resolution of 2-oxo-3-aryl-succinates by organocatalyzed aldolization.
• Authors of publication: Wang, Yajun; Shen, Zongxuan; Li, Bin; Zhang, Yong; Zhang, Yawen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 12
• Pages of publication: 1284 - 1286
• a: 5.5529 ± 0.0006 Å
• b: 14.4502 ± 0.0016 Å
• c: 22.426 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1799.5 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• 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: 0.034
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No