Information card for entry 4120910

Structure parameters

• Formula: C17.8 H20.83 I1.03 N2 O Pd
• Calculated formula: C17.7954 H20.8295 I1.0341 N2 O Pd
• Title of publication: Mechanism and Enantioselectivity in Palladium-Catalyzed Conjugate Addition of Arylboronic Acids to β-Substituted Cyclic Enones: Insights from Computation and Experiment
• Authors of publication: Jeffrey C. Holder; Lufeng Zou; Alexander N. Marziale; Peng Liu; Yu Lan; Michele Gatti; Kotaro Kikushima; K. N. Houk; Brian M. Stoltz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14996 - 15007
• a: 18.4571 ± 0.0012 Å
• b: 9.9004 ± 0.0006 Å
• c: 10.548 ± 0.0007 Å
• α: 90°
• β: 101.24 ± 0.004°
• γ: 90°
• Cell volume: 1890.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections included in the refinement: 0.0414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes