Information card for entry 2022858

Structure parameters

• Chemical name: 3-Ethoxy-1-ethyl-6-nitroquinoxalin-2(1<i>H</i>)-one
• Formula: C12 H13 N3 O4
• Calculated formula: C12 H13 N3 O4
• Title of publication: Crystal structure and Hirshfeld surface analysis of 3-ethoxy-1-ethyl-6-nitroquinoxalin-2(1H)-one
• Authors of publication: Yousra, Seqqat; El Ghayati, Lhoussaine; Hökelek, Tuncer; Ouazzani Chahdi, Fouad; Mague, Joel T.; Kandri Rodi, Youssef; Sebbar, Nada Kheira
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 10
• a: 14.4848 ± 0.0003 Å
• b: 12.5663 ± 0.0002 Å
• c: 15.2708 ± 0.0003 Å
• α: 90°
• β: 116.424 ± 0.001°
• γ: 90°
• Cell volume: 2489.2 ± 0.08 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes