Information card for entry 1502482

Structure parameters

• Formula: C26 H25 Br O5
• Calculated formula: C26 H25 Br O5
• SMILES: Brc1cc(ccc1)/C=C/[C@@](O)([C@@H](OCc1ccc2ccccc2c1)C(=O)C)C(=O)OCC
• Title of publication: Organocatalytic asymmetric aldol reaction of hydroxyacetone with β,γ-unsaturated α-keto esters: facile access to chiral tertiary alcohols.
• Authors of publication: Liu, Chen; Dou, Xiaowei; Lu, Yixin
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5248 - 5251
• a: 13.1314 ± 0.0009 Å
• b: 5.8958 ± 0.0004 Å
• c: 15.9344 ± 0.0011 Å
• α: 90°
• β: 109.439 ± 0.002°
• γ: 90°
• Cell volume: 1163.32 ± 0.14 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No