Information card for entry 7155499

Structure parameters

• Formula: C14 H9 N3 O2
• Calculated formula: C14 H9 N3 O2
• SMILES: n1c2c(cc(N(=O)=O)cc2)ncc1c1ccccc1
• Title of publication: Copper-catalyzed aerobic oxidative coupling of o-phenylenediamines with 2-aryl/heteroarylethylamines: direct access to construct quinoxalines.
• Authors of publication: Gopalaiah, Kovuru; Saini, Anupama; Chandrudu, Sankala Naga; Rao, Devarapalli Chenna; Yadav, Harsh; Kumar, Binay
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 2259 - 2268
• a: 3.9286 ± 0.0004 Å
• b: 11.3555 ± 0.0015 Å
• c: 13.3245 ± 0.0015 Å
• α: 78.536 ± 0.011°
• β: 83.012 ± 0.009°
• γ: 81.083 ± 0.01°
• Cell volume: 572.98 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1494
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No