Information card for entry 7108824

Structure parameters

• Formula: C17 H19 Br O5
• Calculated formula: C17 H19 Br O5
• SMILES: Brc1ccc(C(=O)C[C@@H]2[C@H](C(=O)OC2(C)C)C(=O)OCC)cc1
• Title of publication: An efficient organocatalytic enantioselective Michael addition of aryl methyl ketones with 2-furanones: highly functionalized chiral 3,4-substituted lactones
• Authors of publication: Wei Wang; Junfeng Wang; Shuo Zhou; Qi Sun; Zemei Ge; Xin Wang; Runtao Li
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 13
• Pages of publication: 1333 - 1335
• a: 6.941 ± 0.003 Å
• b: 11.055 ± 0.004 Å
• c: 22.261 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1708.1 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No