Information card for entry 4117634

Structure parameters

• Formula: C29 H28 N O2 P
• Calculated formula: C29 H28 N O2 P
• SMILES: p1(N2CCC[C@H]3[C@H]2CCCC3)oc2ccc3ccccc3c2c2c3ccccc3ccc2o1
• Title of publication: Iridium-Catalyzed Allylic Alkylation Reaction with N-Aryl Phosphoramidite Ligands: Scope and Mechanistic Studies
• Authors of publication: Wen-Bo Liu; Chao Zheng; Chun-Xiang Zhuo; Li-Xin Dai; Shu-Li You
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 4812 - 4821
• a: 16.03 ± 0.003 Å
• b: 18.438 ± 0.004 Å
• c: 8.0032 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2365.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No