Information card for entry 4026521

Structure parameters

• Formula: C27 H26 F N O4
• Calculated formula: C27 H26 F N O4
• SMILES: Fc1ccc(N2[C@@H]([C@@H](C2=O)[C@H]2OC(OC2)(C)C)c2ccc(OCc3ccccc3)cc2)cc1
• Title of publication: A Formal Synthesis of Ezetimibe via Cycloaddition/Rearrangement Cascade Reaction
• Authors of publication: Michał Michalak; Maciej Stodulski; Sebastian Stecko; Adam Mames; Irma Panfil; Magdalena Soluch; Bartłomiej Furman; Marek Chmielewski
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6931 - 6936
• a: 21.995 ± 0.004 Å
• b: 5.7088 ± 0.0009 Å
• c: 35.394 ± 0.005 Å
• α: 90°
• β: 102.439 ± 0.009°
• γ: 90°
• Cell volume: 4339.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No