Information card for entry 4037368

Structure parameters

• Chemical name: 4-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-3-methyl-2H-chromen-2-one
• Formula: C25 H18 O2
• Calculated formula: C25 H18 O2
• SMILES: o1c(=O)c(C)c(C2c3ccccc3C=Cc3ccccc23)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: 7.369 ± 0.015 Å
• b: 14 ± 0.03 Å
• c: 18.06 ± 0.05 Å
• α: 106.5 ± 0.2°
• β: 100.9 ± 0.2°
• γ: 100.08 ± 0.15°
• Cell volume: 1702 ± 8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1886
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No