Information card for entry 1503290

Structure parameters

• Formula: C18 H21 Br O4
• Calculated formula: C18 H21 Br O4
• SMILES: Brc1ccc2C(=O)[C@](CCc2c1)([C@@H](C)CC(=O)CC)C(=O)OC
• Title of publication: Enantioselective Michael reaction of α-alkyl-β-keto esters and enones under multifunctional catalysis.
• Authors of publication: Yang, Juanjuan; Li, Wenjun; Jin, Zhichao; Liang, Xinmiao; Ye, Jinxing
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 22
• Pages of publication: 5218 - 5221
• a: 9.91 ± 0.001 Å
• b: 6.3413 ± 0.0006 Å
• c: 28.512 ± 0.003 Å
• α: 90°
• β: 96.138 ± 0.002°
• γ: 90°
• Cell volume: 1781.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1169
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No