Information card for entry 4037362

Structure parameters

• Chemical name: 2-(2,2-Bis(4-fluorophenyl)-3-methyl-2,3-dihydrobenzofuran- 3-yl)acetic acid
• Formula: C23 H18 F2 O3
• Calculated formula: C23 H17 F2 O3
• SMILES: O1C(c2ccc(F)cc2)(c2ccc(F)cc2)C(CC(=O)[O-])(C)c2ccccc12
• Title of publication: Electroreductive Intermolecular Coupling of Coumarins with Benzophenones: Synthesis of 4-(2-Hydroxyphenyl)-5,5-diaryl-γ-butyrolactones, 2-(2,2-Diaryl-2,3-dihydrobenzofuran-3-yl)acetic Acids, and 4-(Diarylmethyl)coumarins.
• Authors of publication: Kise, Naoki; Hamada, Yusuke; Sakurai, Toshihiko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11043 - 11056
• a: 19.188 ± 0.006 Å
• b: 9.967 ± 0.005 Å
• c: 22.065 ± 0.008 Å
• α: 90°
• β: 117.29 ± 0.02°
• γ: 90°
• Cell volume: 3750 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1225
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No