Information card for entry 4117631

Structure parameters

• Formula: C30 H24 N O2 P
• Calculated formula: C30 H24 N O2 P
• SMILES: p1(oc2ccc3ccccc3c2c2c3ccccc3ccc2o1)N1[C@@H](CCc2c1cccc2)C
• 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: 8.5265 ± 0.0008 Å
• b: 15.0901 ± 0.0014 Å
• c: 18.2616 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2349.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No