Information card for entry 4028736

Structure parameters

• Common name: 3-benzyl-2-(phenylethynyl)benzofuran
• Chemical name: 3-benzyl-2-(phenylethynyl)benzofuran
• Formula: C23 H15 O
• Calculated formula: C23 H15 O
• SMILES: o1c2c(cccc2)c(Cc2ccccc2)c1C#Cc1ccccc1
• Title of publication: Potassiumtert-Butoxide Promoted Annulation of 2-Alkynylphenyl Propargyl Ethers: Selective Synthesis of Benzofuran and 12H-Benzoannulene Derivatives
• Authors of publication: Tamiris B. Grimaldi; Davi F. Back; Gilson Zeni
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11017 - 11031
• a: 6.1502 ± 0.0004 Å
• b: 8.0705 ± 0.0005 Å
• c: 17.2765 ± 0.0011 Å
• α: 90°
• β: 94.719 ± 0.004°
• γ: 90°
• Cell volume: 854.62 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No