Information card for entry 4510383

Structure parameters

• Formula: C19 H17 O4 P
• Calculated formula: C19 H17 O4 P
• SMILES: P(=O)(OC)(OC)c1c(c2ccccc2cc1)c1c(cccc1)C=O
• 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: 8.8426 ± 0.0004 Å
• b: 7.5945 ± 0.0004 Å
• c: 12.9242 ± 0.0006 Å
• α: 90°
• β: 90.186 ± 0.004°
• γ: 90°
• Cell volume: 867.92 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0891
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No