Information card for entry 4037367

Structure parameters

• Chemical name: (3R*,4S*)-5,5-bis(4-fluorophenyl)-4-(2-hydroxyphenyl)-3-methyldihydrofuran-2(3H)-one
• Formula: C23 H18 F2 O3
• Calculated formula: C23 H18 F2 O4
• SMILES: O1C(=O)[C@H](C)[C@@H](c2c(O)cccc2)C1(c1ccc(F)cc1)c1ccc(F)cc1.O.O1C(=O)[C@@H](C)[C@H](c2c(O)cccc2)C1(c1ccc(F)cc1)c1ccc(F)cc1.O
• 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: 14.9752 ± 0.0018 Å
• b: 15.4208 ± 0.0017 Å
• c: 17.234 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3979.8 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1699
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No