Information card for entry 4035275

Structure parameters

• Formula: C20 H15 N2 O P
• Calculated formula: C20 H15 N2 O P
• SMILES: P(=O)(c1nc2c(nc1)cccc2)(c1ccccc1)c1ccccc1
• 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: 8.4116 ± 0.0003 Å
• b: 10.4562 ± 0.0005 Å
• c: 10.4805 ± 0.0005 Å
• α: 110.835 ± 0.004°
• β: 102.211 ± 0.004°
• γ: 92.54 ± 0.004°
• Cell volume: 834.78 ± 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: 0.0381
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0501
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No