Information card for entry 1550377

Structure parameters

• Formula: C24 H22 O2
• Calculated formula: C24 H22 O2
• SMILES: O1Cc2c(c(c(c(c2C1)C(=C)C)c1ccccc1)CO)c1ccccc1
• Title of publication: Benzene Construction via Pd-catalyzed Cyclization of 2,7-Alkadiynylic Carbonates in the Presence of Alkynes
• Authors of publication: Zhang, Yuchen; Wu, Wangteng; Fu, Chunling; Huang, Xin; Ma, Shengming
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 6.8864 ± 0.0005 Å
• b: 33.272 ± 0.003 Å
• c: 8.5011 ± 0.0008 Å
• α: 90°
• β: 104.932 ± 0.008°
• γ: 90°
• Cell volume: 1882 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No