Information card for entry 4037376

Structure parameters

• Chemical name: (3R*,4S*)-4-(2-hydroxyphenyl)-3-methyl-5,5-diphenyldihydrofuran-2(3H)-one
• Formula: C23 H20 O3
• Calculated formula: C23 H20 O3.5
• SMILES: O1C(=O)[C@@H](C)[C@H](c2c(O)cccc2)C1(c1ccccc1)c1ccccc1.O1C(=O)[C@H](C)[C@@H](c2c(O)cccc2)C1(c1ccccc1)c1ccccc1.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: 9.3736 ± 0.0019 Å
• b: 9.757 ± 0.002 Å
• c: 11.672 ± 0.002 Å
• α: 73.534 ± 0.01°
• β: 89.493 ± 0.01°
• γ: 67.705 ± 0.01°
• Cell volume: 941.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No