Information card for entry 4036970

Structure parameters

• Formula: C46.25 H48 O6.5
• Calculated formula: C46.25 H48 O6.5
• Title of publication: The Inverse Demand Oxa-Diels-Alder Reaction of Resorcinarenes: An Experimental and Theoretical Analysis of Regioselectivity and Diastereoselectivity.
• Authors of publication: Stefańska, Karolina; Jędrzejewska, Hanna; Wierzbicki, Michał; Szumna, Agnieszka; Iwanek, Waldemar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 14
• Pages of publication: 6018 - 6025
• a: 19.6918 ± 0.0001 Å
• b: 19.6918 ± 0.0001 Å
• c: 19.3835 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7516.28 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1915
• Weighted residual factors for all reflections included in the refinement: 0.2012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No