Information card for entry 7062964

Structure parameters

• Formula: C17 H12 N2 O3
• Calculated formula: C17 H12 N2 O3
• SMILES: O=C1Oc2c(/C1=C\1Nc3ccccc3N(C1=O)C)cccc2
• Title of publication: K2S2O8-mediated direct C–H functionalization to synthesize quinoxalin-2(1H)-one derivatives in water
• Authors of publication: Qin, Hui; Wei, Guo-Liang; Zheng, Xiao-Wei; Bao, Mei-Hua; Zhang, Yi-Wen; Huang, Ping
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 7
• Pages of publication: 2945 - 2949
• a: 4.7263 ± 0.0017 Å
• b: 15.85 ± 0.006 Å
• c: 17.689 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1325.1 ± 0.9 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.2033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No