Information card for entry 4510384

Structure parameters

• Formula: C29 H21 O2 P
• Calculated formula: C29 H21 O2 P
• SMILES: P(=O)(c1c(c2ccccc2cc1)c1ccccc1C=O)(c1ccccc1)c1ccccc1
• Title of publication: Enantioselective Synthesis of Axially Chiral Biaryl Monophosphine Oxides via Direct Asymmetric Suzuki Coupling and DFT Investigations of the Enantioselectivity
• Authors of publication: Zhou, Yougui; Zhang, Xuepeng; Liang, Huiyi; Cao, Zhenkun; Zhao, Xiaoyu; He, Yuwei; Wang, Shouliang; Pang, Jiyan; Zhou, Zhongyuan; Ke, Zhuofeng; Qiu, Liqin
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 1390
• a: 10.228 ± 0.0002 Å
• b: 20.6215 ± 0.0005 Å
• c: 21.8081 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4599.69 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.075
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No