Information card for entry 1542733

Structure parameters

• Formula: C19 H19 Cl O5
• Calculated formula: C19 H19 Cl O5
• SMILES: Clc1cc2c(cc1)C1=CC(CC1CC2=O)(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: 7.9475 ± 0.0016 Å
• b: 10.528 ± 0.002 Å
• c: 11.586 ± 0.003 Å
• α: 93.439 ± 0.011°
• β: 108.109 ± 0.01°
• γ: 96.394 ± 0.011°
• Cell volume: 911.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No