Information card for entry 4026450

Structure parameters

• Formula: C39 H32.5 Br N4.5 O5 Se
• Calculated formula: C39 H32.5 Br N4.5 O5 Se
• Title of publication: Unexpected Formation of (E)-4-Alkene 1,3-Diketones from the Three-Component Reaction of Lithium Selenolates with 1-(1-Alkynyl)cyclopropyl Ketones and Aldehydes
• Authors of publication: Jianfeng Xu; Luling Wu; Xian Huang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5598 - 5605
• a: 19.0626 ± 0.0017 Å
• b: 9.812 ± 0.0009 Å
• c: 22.219 ± 0.002 Å
• α: 90°
• β: 112.814 ± 0.002°
• γ: 90°
• Cell volume: 3830.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1282
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No