Information card for entry 4037358

Structure parameters

• Chemical name: 4-(Bis(4-fluorophenyl)methylene)-3-methylchroman-2-one
• Formula: C23 H16 F2 O2
• Calculated formula: C23 H16 F2 O2
• SMILES: O1C(=O)C(C)C(=C(\c2ccc(F)cc2)c2ccc(F)cc2)\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: 9.538 ± 0.005 Å
• b: 9.716 ± 0.003 Å
• c: 11.544 ± 0.004 Å
• α: 110.185 ± 0.017°
• β: 91.33 ± 0.03°
• γ: 114.823 ± 0.016°
• Cell volume: 893.4 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No