Information card for entry 1508575

Structure parameters

• Formula: C26 H32 O4
• Calculated formula: C26 H32 O4
• SMILES: c1cc2ccccc2c2c1O[C@]1(CCC[C@@]21C(=O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C)O
• 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: 9.706 ± 0.003 Å
• b: 10.487 ± 0.004 Å
• c: 21.638 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2202.5 ± 1.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• 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: 0.1052
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1507850
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No