Information card for entry 4037366

Structure parameters

• Chemical name: (3'R*,4'S*)-3'-(2-hydroxyphenyl)-4'-methyl-3',4'-dihydro-5'H-spiro[dibenzo[a,d][7]annulene-5,2'-furan]-5'-one
• Formula: C25 H20 O3
• Calculated formula: C25 H20 O3
• SMILES: O1C(=O)[C@@H](C)[C@H](c2c(O)cccc2)C21c1ccccc1C=Cc1ccccc21.O1C(=O)[C@H](C)[C@@H](c2c(O)cccc2)C21c1ccccc1C=Cc1ccccc21
• 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: 9.5474 ± 0.0008 Å
• b: 13.3245 ± 0.0012 Å
• c: 15.2278 ± 0.0017 Å
• α: 90°
• β: 94.942 ± 0.004°
• γ: 90°
• Cell volume: 1930 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No