Information card for entry 2243491

Structure parameters

• Chemical name: 1,4,6-Trimethylquinoxaline-2,3(1<i>H</i>,4<i>H</i>)-dione monohydrate
• Formula: C11 H14 N2 O3
• Calculated formula: C11 H14 N2 O3
• Title of publication: Synthesis, crystal structure at 219K and Hirshfeld surface analyses of 1,4,6-trimethylquinoxaline-2,3(1<i>H</i>,4<i>H</i>)-dione monohydrate
• Authors of publication: Zouitini, Ayman; Faizi, Md. Serajul Haque; Ouzidan, Younes; Ouazzani Chahdi, Fouad; Marrot, Jérôme; Prim, Damien; Dege, Necmi; Mashrai, Ashraf
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• Pages of publication: 1296 - 1301
• a: 7.0695 ± 0.0004 Å
• b: 10.8321 ± 0.0005 Å
• c: 14.4349 ± 0.0006 Å
• α: 90°
• β: 101.556 ± 0.003°
• γ: 90°
• Cell volume: 1082.98 ± 0.09 ų
• Cell temperature: 219 ± 2 K
• Ambient diffraction temperature: 219 ± 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: 0.0802
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes