Information card for entry 4035277

Structure parameters

• Formula: C21 H17 N2 O2 P
• Calculated formula: C21 H17 N2 O2 P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1nc2c(nc1)ccc(OC)c2
• 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: 17.2306 ± 0.0004 Å
• b: 12.4787 ± 0.0004 Å
• c: 17.0064 ± 0.0005 Å
• α: 90°
• β: 90.4 ± 0.003°
• γ: 90°
• Cell volume: 3656.55 ± 0.18 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: 0.0752
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No