Information card for entry 7226790

Structure parameters

• Common name: methoxyphenyl phenyl benzo cyclohepta benzofuran
• Chemical name: 6-(2-methoxyphenyl)-5a-phenyl-5aH-benzo[4,5]cyclohepta[1,2-b]benzofuran
• Formula: C30 H22 O2
• Calculated formula: C30 H22 O2
• SMILES: O1c2c(C3=Cc4c(C=C(c5c(OC)cccc5)C13c1ccccc1)cccc4)cccc2
• Title of publication: The intramolecular 5-exo, 7-endo-dig transition metal-free cyclization sequence of (2-alkynylphenyl) benzyl ethers: synthesis of seven-membered fused benzo[b]furans
• Authors of publication: Gai, Rafaela; do Carmo Pinheiro, Roberto; Neto, José S. S.; Iglesias, Bernardo A.; Acunha, Thiago V.; Back, Davi F.; Zeni, Gilson
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6648
• a: 15.6898 ± 0.0004 Å
• b: 10.314 ± 0.0002 Å
• c: 13.7275 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2221.45 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No