Information card for entry 1507847

Structure parameters

• Formula: C16 H12 O3
• Calculated formula: C16 H12 O3
• SMILES: C1CCC(=O)C21C(=O)Oc1c2c2ccccc2cc1
• 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: 11.242 ± 0.002 Å
• b: 8.824 ± 0.0015 Å
• c: 13.102 ± 0.002 Å
• α: 90°
• β: 111.394 ± 0.007°
• γ: 90°
• Cell volume: 1210.2 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No