Information card for entry 1542735

Structure parameters

• Formula: C19 H19 Cl O6
• Calculated formula: C19 H19 Cl O6
• SMILES: Clc1ccc2[C@]34O[C@H]3C(C[C@H]4CC(=O)c2c1)(C(=O)OCC)C(=O)OCC.Clc1ccc2[C@@]34O[C@@H]3C(C[C@@H]4CC(=O)c2c1)(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: 9.9793 ± 0.0012 Å
• b: 11.954 ± 0.0015 Å
• c: 15.515 ± 0.002 Å
• α: 90.309 ± 0.007°
• β: 90.735 ± 0.007°
• γ: 101.28 ± 0.007°
• Cell volume: 1814.9 ± 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: 0.1273
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections included in the refinement: 0.2177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No