Information card for entry 4118124

Structure parameters

• Common name: (2S,4R,5S)-2-((benzyloxy)methyl)-4-((S)-(4-bromophenyl) (hydroxy)methyl)-5-ethyl-2-methylcyclopentane-1,3-dione
• Formula: C23 H25 Br O4
• Calculated formula: C23 H25 Br O4
• SMILES: Brc1ccc(cc1)[C@@H](O)[C@H]1[C@@H](C(=O)[C@](COCc2ccccc2)(C1=O)C)CC
• Title of publication: Copper(I)-Catalyzed Asymmetric Desymmetrization: Synthesis of Five-Membered-Ring Compounds Containing All-Carbon Quaternary Stereocenters
• Authors of publication: Kohsuke Aikawa; Tatsuya Okamoto; Koichi Mikami
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 10329 - 10332
• a: 12.1259 ± 0.0013 Å
• b: 6.5546 ± 0.0007 Å
• c: 13.8267 ± 0.0015 Å
• α: 90°
• β: 104.705 ± 0.001°
• γ: 90°
• Cell volume: 1063 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0387
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No