Information card for entry 4035276

Structure parameters

• Formula: C21 H17.5 N2 O2.25 P
• Calculated formula: C21 H17.5 N2 O2.25 P
• SMILES: P(=O)(c1ccccc1)(c1nc2c(nc1)cccc2OC)c1ccccc1.O
• Title of publication: Phosphorus Radical-Initiated Cascade Reaction To Access 2-Phosphoryl-Substituted Quinoxalines.
• Authors of publication: Liu, Yan; Chen, Xiao-Lan; Zeng, Fan-Lin; Sun, Kai; Qu, Chen; Fan, Lu-Lu; An, Zi-Long; Li, Rui; Jing, Chun-Feng; Wei, Sheng-Kai; Qu, Ling-Bo; Yu, Bing; Sun, Yuan-Qiang; Zhao, Yu-Fen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11727 - 11735
• a: 8.6441 ± 0.0002 Å
• b: 14.53 ± 0.0003 Å
• c: 15.1708 ± 0.0003 Å
• α: 75.454 ± 0.002°
• β: 77.788 ± 0.002°
• γ: 89.162 ± 0.002°
• Cell volume: 1801.13 ± 0.07 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0519
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No