Information card for entry 1554285

Structure parameters

• Formula: C21 H14 O
• Calculated formula: C21 H14 O
• SMILES: O=C1c2ccccc2C(=C1c1ccccc1)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: 9.533 ± 0.006 Å
• b: 17.215 ± 0.01 Å
• c: 11.031 ± 0.005 Å
• α: 90°
• β: 122.95 ± 0.04°
• γ: 90°
• Cell volume: 1519.1 ± 1.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No