Information card for entry 7226791

Structure parameters

• Common name: fluorophenyl phenyl benzo cyclohepta benzofuran
• Chemical name: 5a-(4- fluorophenyl)-6- phenyl-5aH-benzo[4,5]cyclohepta[1,2-b]benzofuran
• Formula: C29 H19 F O
• Calculated formula: C29 H19 F O
• SMILES: O1C2(C(=Cc3c(C=C2c2c1cccc2)cccc3)c1ccccc1)c1ccc(F)cc1
• 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: 11.309 ± 0.002 Å
• b: 12.473 ± 0.003 Å
• c: 16.361 ± 0.004 Å
• α: 111.827 ± 0.018°
• β: 92.561 ± 0.018°
• γ: 104.099 ± 0.012°
• Cell volume: 2054.3 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No