Information card for entry 7157575

Structure parameters

• Chemical name: 2-((1S,2R)-2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(2-fluorophenyl)-2-phenylethyl)furan-3-carbaldehyde
• Formula: C33 H35 F O3
• Calculated formula: C33 H35 F O3
• Title of publication: Doubly vinylogous and doubly rearomative functionalization of 2-alkyl-3-furfurals.
• Authors of publication: Przydacz, Artur; Dyguda, Mateusz; Topolska, Aleksandra; Skrzyńska, Anna; Xu, Chang-Jiang; Chen, Ying-Chun; Albrecht, Łukasz
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 30
• Pages of publication: 5816 - 5821
• a: 9.2914 ± 0.0001 Å
• b: 14.7113 ± 0.0002 Å
• c: 9.9029 ± 0.0001 Å
• α: 90°
• β: 94.55 ± 0.001°
• γ: 90°
• Cell volume: 1349.35 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No