Information card for entry 1504865

Structure parameters

• Formula: C20 H16 O3
• Calculated formula: C20 H16 O3
• SMILES: c1(ccccc1)C(=O)/C=C/C1=C(C(=O)OC1c1ccccc1)C
• Title of publication: Pd(OAc)2-catalyzed cyclization of 2,3-allenoic acids in the presence of terminal alpha,beta-unsaturated alkynones: a one-pot highly stereoselective synthesis of 4-(3'-oxo-1'(E)-alkenyl)-2(5H)-furanones.
• Authors of publication: Chen, Guofei; Zeng, Rong; Gu, Zhenhua; Fu, Chunling; Ma, Shengming
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 19
• Pages of publication: 4235 - 4238
• a: 11.5238 ± 0.0003 Å
• b: 8.6194 ± 0.0002 Å
• c: 16.6138 ± 0.0005 Å
• α: 90°
• β: 102.182 ± 0.001°
• γ: 90°
• Cell volume: 1613.06 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No