Information card for entry 4030389

Structure parameters

• Chemical name: (R)-2[(S)-2-(4-bromophneyl)-1-hydroxy-2-oxoethyl]cyclohexanone
• Formula: C14 H15 Br O3
• Calculated formula: C14 H15 Br O3
• SMILES: Brc1ccc(C(=O)[C@@H](O)[C@H]2CCCCC2=O)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: 7.422 ± 0.002 Å
• b: 10.122 ± 0.003 Å
• c: 16.852 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1266 ± 0.6 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: 0.0594
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No