Information card for entry 4030388

Structure parameters

• Chemical name: methyl(<i>R</i>,<i>E</i>)-4-(4-bromophenyl)-2-hydroxy-2-(2-oxo-2-phenyethyl) but-3-enoate
• Formula: C19 H17 Br O4
• Calculated formula: C19 H17 Br O4
• SMILES: Brc1ccc(/C=C/[C@@](O)(C(=O)OC)CC(=O)c2ccccc2)cc1
• Title of publication: Organocatalyzed Asymmetric Aldol Reactions of Ketones and β,γ-Unsaturated α-Ketoesters and Phenylglyoxal Hydrates.
• Authors of publication: Konda, Swapna; Guo, Qun-Sheng; Abe, Manabu; Huang, Huicai; Arman, Hadi; Zhao, John C.-G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 2
• Pages of publication: 806 - 815
• a: 5.7652 ± 0.0015 Å
• b: 14.062 ± 0.004 Å
• c: 20.949 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1698.3 ± 0.8 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No