Information card for entry 4038056

Structure parameters

• Common name: oxa[5]helicene 1a
• Chemical name: 5-fluoro-2-phenylbenzo[5,6]phenanthro[4,3-b]furan
• Formula: C26 H15 F O
• Calculated formula: C26 H15 F O
• SMILES: o1c(c2ccccc2)cc2c1c1c3c4c(cccc4)ccc3ccc1c(F)c2
• Title of publication: Convergent Strategy for the Synthesis of Oxa-, Thia-, and Selena[5]helicenes by Acetylene-Activated S_NAr Reactions.
• Authors of publication: Hoenig, Samuel M.; Yan, Youmian; Dougherty, Emily A.; Hudson, Reuben; Petovic, Sava; Lee, Christopher K.; Hu, Yusheng; Gomez, Lucas S.; Katz, Jeffrey L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 6
• Pages of publication: 4553 - 4559
• a: 7.789 ± 0.004 Å
• b: 10.907 ± 0.006 Å
• c: 20.566 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1747.2 ± 1.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No