Information card for entry 4102833

Structure parameters

• Formula: C28 H27 N O
• Calculated formula: C28 H27 N O
• Title of publication: Enantioselective Synthesis of Axially Chiral Biaryls by the Pd-Catalyzed Suzuki-Miyaura Reaction: Substrate Scope and Quantum Mechanical Investigations
• Authors of publication: Xiaoqiang Shen; Gavin O. Jones; Donald A. Watson; Brijesh Bhayana; Stephen L. Buchwald
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11278 - 11287
• a: 7.721 ± 0.0002 Å
• b: 16.4788 ± 0.0004 Å
• c: 17.0606 ± 0.0004 Å
• α: 90°
• β: 99.512 ± 0.001°
• γ: 90°
• Cell volume: 2140.82 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No