Information card for entry 7243500

Structure parameters

• Chemical name: 2-(4-chlorophenyl)-7-iodo-5-methyl-3-phenyl-1-benzofuran
• Formula: C21 H14 Cl I O
• Calculated formula: C21 H14 Cl I O
• SMILES: Ic1cc(cc2c(c(oc12)c1ccc(Cl)cc1)c1ccccc1)C
• Title of publication: Domino C‒C/C‒O bond formation: palladium-catalyzed regioselective synthesis of 7-iodobenzo[b]furans using 1,2,3-triiodobenzenes and benzylketones
• Authors of publication: Al-Zoubi, Raed M.; Al-Jammal, Walid K.; Ferguson, Michael J.; Murphy, Graham K.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 48
• Pages of publication: 30069 - 30077
• a: 8.1585 ± 0.0003 Å
• b: 10.0268 ± 0.0004 Å
• c: 11.7398 ± 0.0005 Å
• α: 82.2199 ± 0.0004°
• β: 69.7716 ± 0.0004°
• γ: 70.2331 ± 0.0004°
• Cell volume: 847.84 ± 0.06 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No