Information card for entry 4037470

Structure parameters

• Formula: C16 H14 N2 O2
• Calculated formula: C16 H14 N2 O2
• SMILES: O=C(OCC)c1nc2c(nc1C)c1ccccc1cc2
• Title of publication: Tandem C-N Bond Formation through Condensation and Metal-Free N-Arylation: Protocol for Synthesizing Diverse Functionalized Quinoxalines.
• Authors of publication: Jiao, Yan-Xiao; Wu, Ling-Ling; Zhu, Hai-Miao; Qin, Jiang-Ke; Pan, Cheng-Xue; Mo, Dong-Liang; Su, Gui-Fa
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 8
• Pages of publication: 4407 - 4414
• a: 12.177 ± 0.003 Å
• b: 8.5411 ± 0.0014 Å
• c: 14.152 ± 0.004 Å
• α: 90°
• β: 117.632 ± 0.019°
• γ: 90°
• Cell volume: 1304 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1195
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.775
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No