Information card for entry 1554370

Structure parameters

• Formula: C20 H18 O4
• Calculated formula: C20 H18 O4
• SMILES: O=C(C)c1ccc(cc1)C(=O)/C(=C/C(=O)OCc1ccccc1)C
• Title of publication: E-Selective N-heterocyclic carbene-catalyzed reaction of aldehydes and butadienoates: effect of water and chloroform as the proton shuttle
• Authors of publication: Ma, Dengke; Song, Yulong; Fu, Chunling; Zhang, Fang; Guo, Yinlong; Huang, Xin; Ma, Shengming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 17
• Pages of publication: 2560
• a: 22.7223 ± 0.0019 Å
• b: 5.7888 ± 0.0004 Å
• c: 25.159 ± 0.002 Å
• α: 90°
• β: 95.416 ± 0.008°
• γ: 90°
• Cell volume: 3294.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No