Information card for entry 7118366

Structure parameters

• Formula: C12 H16 N3 O5 P
• Calculated formula: C12 H16 N3 O5 P
• SMILES: c1cccc2c1nc(c(=O)[nH]2)P(=O)(OC)OC.C(=O)(C)N
• Title of publication: Direct phosphonation of quinoxalin-2(1H)-ones under transition-metal-free conditions.
• Authors of publication: Gao, Ming; Li, Yi; Xie, Lijuan; Chauvin, Remi; Cui, Xiuling
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 13
• Pages of publication: 2846 - 2849
• a: 7.6832 ± 0.0006 Å
• b: 9.6923 ± 0.0007 Å
• c: 10.0668 ± 0.0009 Å
• α: 89.063 ± 0.006°
• β: 82.389 ± 0.007°
• γ: 80.144 ± 0.007°
• Cell volume: 732.07 ± 0.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 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: 0.0572
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No