Information card for entry 1554522

Structure parameters

• Formula: C18 H20 N O3 P
• Calculated formula: C18 H20 N O3 P
• SMILES: P(=O)(OCC)(OCC)c1c([nH]c2c1cccc2)c1ccccc1
• Title of publication: Highly selective C–H bond activation of N-arylbenzimidamide and divergent couplings with diazophosphonate compounds: a catalyst-controlled selective synthetic strategy for 3-phosphorylindoles and 4-phosphorylisoquinolines
• Authors of publication: Yang, Qiaolan; Wu, Chenglin; Zhou, Jianhui; He, Guoxue; Liu, Hong; Zhou, Yu
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 393
• a: 7.6453 ± 0.0019 Å
• b: 11.642 ± 0.003 Å
• c: 9.808 ± 0.003 Å
• α: 90°
• β: 102.969 ± 0.008°
• γ: 90°
• Cell volume: 850.7 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No