Information card for entry 4028327

Structure parameters

• Chemical name: Ethyl 5-fydroxy-3-oxo-5-phenyl-5-(pyridyn-2-yl)pentanoate zinc complex
• Formula: C40 H46 Br2 N2 O10 Zn3
• Calculated formula: C40 H46 Br2 N2 O10 Zn3
• SMILES: [C@@]12(c3[n](cccc3)[Zn]34([O]1[Zn]15([O]6C(C2)=CC(=[O][Zn]26([n]6c([C@@](c7ccccc7)([O]12)CC([O]35)=CC(=[O]4)OCC)cccc6)Br)OCC)[OH]CC)Br)c1ccccc1.OCC.[C@]12(c3[n](cccc3)[Zn]34([O]1[Zn]15([O]6C(C2)=CC(=[O][Zn]26([n]6c([C@](c7ccccc7)([O]12)CC([O]35)=CC(=[O]4)OCC)cccc6)Br)OCC)[OH]CC)Br)c1ccccc1.OCC
• Title of publication: Double Reformatsky Reaction: Divergent Synthesis of δ-Hydroxy-β-ketoesters
• Authors of publication: Masahiro Mineno; Yasuhiro Sawai; Kazuaki Kanno; Naotaka Sawada; Hideya Mizufune
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5843 - 5850
• a: 14.6149 ± 0.0003 Å
• b: 14.4589 ± 0.0003 Å
• c: 21.0849 ± 0.0004 Å
• α: 90°
• β: 109.251 ± 0.008°
• γ: 90°
• Cell volume: 4206.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No