Information card for entry 7155495

Structure parameters

• Formula: C14 H9 N3 O2
• Calculated formula: C14 H9 N3 O2
• SMILES: O=N(=O)c1ccc(cc1)c1nc2ccccc2nc1
• 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: 6.3758 ± 0.0004 Å
• b: 12.4522 ± 0.0007 Å
• c: 14.7628 ± 0.001 Å
• α: 90 ± 0.005°
• β: 79.702 ± 0.006°
• γ: 90 ± 0.005°
• Cell volume: 1153.18 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 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: 0.1536
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No