Information card for entry 1540420

Structure parameters

• Chemical name: 5-(methylsulfonyl)-2,3-diphenylbenzofuran
• Formula: C21 H16 O3 S
• Calculated formula: C21 H16 O3 S
• SMILES: S(=O)(=O)(c1ccc2oc(c(c2c1)c1ccccc1)c1ccccc1)C
• Title of publication: Palladium-catalyzed alkyne polyannulation of diphenols and unactivated internal diynes: a new synthetic route to functional heterocyclic polymers
• Authors of publication: Zhang, Yun; Lam, Jacky W. Y.; Tang, Ben Zhong
• Journal of publication: Polym. Chem.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 330
• a: 9.8165 ± 0.0006 Å
• b: 12.2268 ± 0.001 Å
• c: 14.5725 ± 0.0012 Å
• α: 100.954 ± 0.007°
• β: 94.518 ± 0.006°
• γ: 103.585 ± 0.006°
• Cell volume: 1655.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0823
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No