Information card for entry 4037361

Structure parameters

• Chemical name: 4-benzhydryl-3-methyl-2H-chromen-2-one
• Formula: C23 H18 O2
• Calculated formula: C23 H18 O2
• SMILES: o1c(=O)c(C)c(C(c2ccccc2)c2ccccc2)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: 11.418 ± 0.002 Å
• b: 11.5134 ± 0.0018 Å
• c: 12.964 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1704.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No