Information card for entry 1508573

Structure parameters

• Formula: C17 H15 Br O4
• Calculated formula: C17 H15 Br O4
• SMILES: COC(=O)[C@]12CCC[C@@]1(O)Oc1ccc3cc(ccc3c21)Br.COC(=O)[C@@]12CCC[C@]1(O)Oc1ccc3cc(ccc3c21)Br
• 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: 10.86 ± 0.003 Å
• b: 17.451 ± 0.005 Å
• c: 8.049 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1525.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1507848
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No