Information card for entry 7132143

Structure parameters

• Formula: C27 H22 O3
• Calculated formula: C27 H22 O3
• Title of publication: CuBr-Mediated Synthesis of 1,4-Naphthoquinones via Ring Expansion of 2-Aryl-1,3-indandiones
• Authors of publication: Zhang, Xu; Wang, Di; Chang, Mengfan; Wang, Yawan; Shen, Zhi; Xu, Xuefeng
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 9.6983 ± 0.0019 Å
• b: 10.099 ± 0.002 Å
• c: 12.581 ± 0.003 Å
• α: 69.766 ± 0.004°
• β: 70.291 ± 0.003°
• γ: 65.925 ± 0.003°
• Cell volume: 1027.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0917
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No