Information card for entry 4102558

Structure parameters

• Formula: C18 H19 Br O2
• Calculated formula: C18 H19 Br O2
• SMILES: Br[C@H]([C@@H](CCOC(=O)C)c1ccccc1)c1ccccc1.Br[C@@H]([C@H](CCOC(=O)C)c1ccccc1)c1ccccc1
• Title of publication: Palladium-Catalyzed Oxidative Arylhalogenation of Alkenes: Synthetic Scope and Mechanistic Insights
• Authors of publication: Dipannita Kalyani; Andrew D. Satterfield; Melanie S. Sanford
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 8419 - 8427
• a: 12.8824 ± 0.0012 Å
• b: 7.9467 ± 0.0007 Å
• c: 16.7333 ± 0.0016 Å
• α: 90°
• β: 107.709 ± 0.001°
• γ: 90°
• Cell volume: 1631.9 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No