Information card for entry 1554288

Structure parameters

• Formula: C31 H20 O
• Calculated formula: C31 H20 O
• SMILES: O=C1C(=C(c2c1cc(cc2)c1cccc2ccccc12)c1ccccc1)c1ccccc1
• Title of publication: Rhodium-catalyzed decarbonylative cycloadditions of 1H-indene-1,2,3-triones and alkynes via direct C–C bond activation: divergent synthesis of indenones and quinones
• Authors of publication: Guo, Weijie; Wu, Shutao; Wang, Tao; Xie, Qingxiao; Duan, Yulian; Luo, Siyuan; Wang, Jianhui; Yu, Xiaobo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 1613
• a: 8.4085 ± 0.0015 Å
• b: 9.35 ± 0.0016 Å
• c: 14.153 ± 0.003 Å
• α: 105.907 ± 0.01°
• β: 95.411 ± 0.018°
• γ: 97.753 ± 0.013°
• Cell volume: 1050.2 ± 0.4 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No