Information card for entry 4513995

Structure parameters

• Formula: C18 H20 Br Cl O4
• Calculated formula: C18 H20 Br Cl O4
• SMILES: BrCC1CC(C=C1c1ccc(Cl)cc1)(C(=O)OCC)C(=O)OCC
• Title of publication: Copper-Catalyzed Cascade Radical Addition‒Cyclization Halogen Atom Transfer between Alkynes and Unsaturated α-Halogenocarbonyls
• Authors of publication: Gao, Yuzhen; Zhang, Pengbo; Ji, Zhe; Tang, Guo; Zhao, Yufen
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Pages of publication: 186
• a: 8.6779 ± 0.0005 Å
• b: 9.0204 ± 0.0006 Å
• c: 12.802 ± 0.0006 Å
• α: 92.405 ± 0.005°
• β: 96.467 ± 0.005°
• γ: 113.588 ± 0.006°
• Cell volume: 908.37 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No