Information card for entry 4026292

Structure parameters

• Formula: C15 H14 O5
• Calculated formula: C15 H14 O5
• SMILES: O=C1C(=C(C(=O)c2c1cccc2)[C@@H](CC(=O)OC)C)O
• Title of publication: Organocatalyzed Enantioselective Michael Addition of 2-Hydroxy-1,4-naphthoquinone to β,γ-Unsaturated α-Ketophosphonates
• Authors of publication: Tao Liu; Youming Wang; Guiping Wu; Haibin Song; Zhenghong Zhou; Chuchi Tang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4119 - 4124
• a: 26.598 ± 0.002 Å
• b: 5.0807 ± 0.0007 Å
• c: 20.974 ± 0.0018 Å
• α: 90°
• β: 111.055 ± 0.013°
• γ: 90°
• Cell volume: 2645.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No