Information card for entry 4023091

Structure parameters

• Formula: C56 H47 Cl4 F3 O6 P2 Pd S
• Calculated formula: C56 H47 Cl4 F3 O6 P2 Pd S
• Title of publication: Synthesis of Chiral 3-Substituted Indanones via an Enantioselective Reductive-Heck Reaction
• Authors of publication: Ana Minatti; Xiaolai Zheng; Stephen L. Buchwald
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9253 - 9258
• a: 13.1629 ± 0.0005 Å
• b: 12.1018 ± 0.0004 Å
• c: 33.8984 ± 0.0012 Å
• α: 90°
• β: 96.627 ± 0.001°
• γ: 90°
• Cell volume: 5363.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.067
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No