Information card for entry 7132445

Structure parameters

• Formula: C15 H12 O2
• Calculated formula: C15 H12 O2
• Title of publication: Pd(II)-Catalyzed tandem selective dehydrogenative [4+2] annulation of 2-methyl-1,3-cycloalkanediones with olefins.
• Authors of publication: Zhang, Xu; Wang, Di; Chang, Mengfan; Xu, Xuefeng; Li, Wenguang; Wang, Wanya
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 5
• Pages of publication: 594 - 597
• a: 8.0868 ± 0.0012 Å
• b: 6.9699 ± 0.001 Å
• c: 10.0387 ± 0.0015 Å
• α: 90°
• β: 90.595 ± 0.002°
• γ: 90°
• Cell volume: 565.79 ± 0.14 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No