Information card for entry 1542734

Structure parameters

• Formula: C20 H22 O5
• Calculated formula: C20 H22 O5
• SMILES: O=C1c2c(cccc2)C2=CC(CCC2C1)(C(=O)OCC)C(=O)OCC
• Title of publication: Copper-catalyzed cascade annulation of unsaturated α-bromocarbonyls with enynals: a facile access to ketones from aldehydes
• Authors of publication: Che, Chao; Huang, Qianwen; Zheng, Hanliang; Zhu, Gangguo
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4134
• a: 8.172 ± 0.0019 Å
• b: 9.085 ± 0.002 Å
• c: 13.302 ± 0.003 Å
• α: 85.887 ± 0.006°
• β: 79.292 ± 0.005°
• γ: 63.379 ± 0.004°
• Cell volume: 867.4 ± 0.3 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: 0.0959
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.248
• Weighted residual factors for all reflections included in the refinement: 0.2574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.492
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No