Information card for entry 1554287

Structure parameters

• Formula: C27 H18 O
• Calculated formula: C27 H18 O
• SMILES: O=C1C(=C(c2c1cc(cc2)c1ccccc1)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: 9.603 ± 0.003 Å
• b: 10.694 ± 0.004 Å
• c: 10.7294 ± 0.0016 Å
• α: 70.55 ± 0.05°
• β: 64.18 ± 0.05°
• γ: 81.02 ± 0.06°
• Cell volume: 935.2 ± 0.7 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: 0.0818
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No