Information card for entry 4111651

Structure parameters

• Formula: C19 H26 O2
• Calculated formula: C19 H26 O2
• SMILES: O=C1OC2(C(=C1C)C(=C)/C=C1/CCCCC1)CCCCC2
• Title of publication: PdCl2-Catalyzed Two-Component Cross-Coupling Cyclization of 2,3-Allenoic Acids with 2,3-Allenols. An Efficient Synthesis of 4-(1',3'-Dien-2'-yl)-2(5H)-furanone Derivatives
• Authors of publication: Shengming Ma; Zhenhua Gu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 6182 - 6183
• a: 28.423 ± 0.003 Å
• b: 6.5858 ± 0.0008 Å
• c: 17.641 ± 0.002 Å
• α: 90°
• β: 97.363 ± 0.002°
• γ: 90°
• Cell volume: 3275 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0763
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No