Information card for entry 4515774

Structure parameters

• Formula: C26 H20 O2
• Calculated formula: C26 H20 O2
• SMILES: O=C(OCC)/C=C1\C=CC2(c3ccccc13)c1ccccc1c1ccccc21
• Title of publication: Palladium-Catalyzed Aryne Insertion/Arene Dearomatization Domino Reaction: A Highly Chemoselective Route to Spirofluorenes
• Authors of publication: Zuo, Zhijun; Wang, Hui; Diao, Yunxia; Ge, Yicong; Liu, Jingjing; Luan, Xinjun
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 11029
• a: 12.157 ± 0.003 Å
• b: 12.525 ± 0.002 Å
• c: 12.945 ± 0.003 Å
• α: 90°
• β: 91.141 ± 0.005°
• γ: 90°
• Cell volume: 1970.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1588
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No