Information card for entry 1554521

Structure parameters

• Formula: C20 H23 N2 O3 P
• Calculated formula: C20 H23 N2 O3 P
• SMILES: P(=O)(OCC)(OCC)c1c2ccccc2c(Nc2ccccc2)nc1C
• 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: 9.115 ± 0.003 Å
• b: 9.448 ± 0.002 Å
• c: 11.944 ± 0.003 Å
• α: 101.46 ± 0.02°
• β: 91.031 ± 0.006°
• γ: 106.62 ± 0.007°
• Cell volume: 962.9 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0985
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.2742
• Weighted residual factors for all reflections included in the refinement: 0.2831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No