Information card for entry 7123169

Structure parameters

• Formula: C31 H36 F N O2
• Calculated formula: C31 H36 F N O2
• Title of publication: Copper-catalyzed radical cascades of para-quinone methides with AIBN and H2O via α-cyanoalkylation by C–C bond cleavage: New access to benzofuran-2(3H)-ones
• Authors of publication: Yu, Jian; Sheng, Hui-Xiang; Wang, Shuo-Wen; Xu, Zhen-Hua; Tang, Shi; Chen, Shi-Lu
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 11.4895 ± 0.0009 Å
• b: 22.1743 ± 0.0014 Å
• c: 10.4696 ± 0.0006 Å
• α: 90°
• β: 105.076 ± 0.002°
• γ: 90°
• Cell volume: 2575.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.15
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No