Information card for entry 1508574

Structure parameters

• Formula: C20 H12 O3
• Calculated formula: C20 H12 O3
• SMILES: c12ccc3ccccc3c1C1(Cc3ccccc3C1=O)C(=O)O2
• Title of publication: Ligand-controlled iron-catalyzed coupling of α-substituted β-ketoesters with phenols.
• Authors of publication: Parnes, Regev; Kshirsagar, Umesh A.; Werbeloff, Aviya; Regev, Clil; Pappo, Doron
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3324 - 3327
• a: 28.802 ± 0.003 Å
• b: 6.2913 ± 0.0009 Å
• c: 20.598 ± 0.002 Å
• α: 90°
• β: 129.118 ± 0.005°
• γ: 90°
• Cell volume: 2895.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1507849
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No