Information card for entry 7155126

Structure parameters

• Formula: C21 H18 O
• Calculated formula: C21 H18 O
• SMILES: O=C(c1ccccc1)CC(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of β,β-diaryl propiophenones via palladium-catalyzed domino arylboronation, elimination and enone hydroarylation of enaminones.
• Authors of publication: Zhong, Shanshan; Lu, Yu; Zhang, Yan; Liu, Yunyun; Wan, Jie-Ping
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 26
• Pages of publication: 6270 - 6273
• a: 5.8626 ± 0.0012 Å
• b: 8.971 ± 0.0018 Å
• c: 15.298 ± 0.003 Å
• α: 94.01 ± 0.03°
• β: 94 ± 0.03°
• γ: 92.42 ± 0.03°
• Cell volume: 799.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0706
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No