Information card for entry 1553790

Structure parameters

• Formula: C29 H23 N2 O3 P
• Calculated formula: C29 H23 N2 O3 P
• SMILES: c1(ccccc1)P(=O)(c1ccccc1)c1ccc(c2c1ccc(n2)OC)NC(=O)c1ccccc1
• Title of publication: Merging photoredox catalysis with transition metal catalysis: site-selective C4 or C5-H phosphonation of 8-aminoquinoline amides
• Authors of publication: Qiao, Huijie; Sun, Suyan; Zhang, Yue; Zhu, Hongmei; Yu, Xiaomeng; Yang, Fan; Wu, Yusheng; Li, Zhongxian; Wu, Yangjie
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 1981
• a: 9.5853 ± 0.0009 Å
• b: 9.8739 ± 0.0008 Å
• c: 14.7007 ± 0.0014 Å
• α: 103.11 ± 0.008°
• β: 94.035 ± 0.008°
• γ: 114.371 ± 0.008°
• Cell volume: 1213.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No