Information card for entry 1553791

Structure parameters

• Formula: C28 H21 N2 O2 P
• Calculated formula: C28 H21 N2 O2 P
• SMILES: c1(ccccc1)P(=O)(c1ccccc1)c1ccc(c2c1cccc2)NC(=O)c1ccccn1
• 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: 11.9961 ± 0.0005 Å
• b: 8.631 ± 0.0003 Å
• c: 21.6563 ± 0.0007 Å
• α: 90°
• β: 95.014 ± 0.004°
• γ: 90°
• Cell volume: 2233.68 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No