Information card for entry 4030579

Structure parameters

• Formula: C19 H16 O2
• Calculated formula: C19 H16 O2
• SMILES: o1c2c(cc(/C=C/c3cc(ccc3)C)c1=O)cc(cc2)C
• Title of publication: Regioselective palladium-catalyzed decarboxylative cross-coupling reaction of alkenyl acids with coumarins: synthesis of 3-styrylcoumarin compounds.
• Authors of publication: Wang, Xu; Li, Shen-Yan; Pan, Ying-Ming; Wang, Heng-Shan; Chen, Zhen-Feng; Huang, Ke-Bin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 2407 - 2412
• a: 14.518 ± 0.01 Å
• b: 6.084 ± 0.004 Å
• c: 20.729 ± 0.01 Å
• α: 90°
• β: 128.85 ± 0.03°
• γ: 90°
• Cell volume: 1425.9 ± 1.6 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• 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: 0.1024
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.2284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No