Information card for entry 4102560

Structure parameters

• Formula: C28 H29 Cl O4
• Calculated formula: C28 H29 Cl O4
• SMILES: Cl[C@@H]([C@@H](CCCOC(=O)c1ccccc1)c1ccccc1)CCCOC(=O)c1ccccc1.Cl[C@H]([C@H](CCCOC(=O)c1ccccc1)c1ccccc1)CCCOC(=O)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: 11.893 ± 0.0014 Å
• b: 25.281 ± 0.004 Å
• c: 8.5184 ± 0.0008 Å
• α: 90°
• β: 109.522 ± 0.006°
• γ: 90°
• Cell volume: 2414 ± 0.5 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No