Information card for entry 4102559

Structure parameters

• Formula: C29 H25 Cl O2
• Calculated formula: C29 H25 Cl O2
• SMILES: Cl[C@H]([C@H](c1ccccc1)CCOC(=O)c1ccc(cc1)c1ccccc1)c1ccccc1.Cl[C@@H]([C@@H](c1ccccc1)CCOC(=O)c1ccc(cc1)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: 10.422 ± 0.0007 Å
• b: 14.4036 ± 0.0009 Å
• c: 16.715 ± 0.001 Å
• α: 102.594 ± 0.001°
• β: 99.673 ± 0.001°
• γ: 103.003 ± 0.001°
• Cell volume: 2323 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No