Information card for entry 2242522

Structure parameters

• Chemical name: 1-Ethyl-3-(2-oxo-1,3-dithiol-4-yl)quinoxalin-2(1<i>H</i>)-one
• Formula: C13 H10 N2 O2 S2
• Calculated formula: C13 H10 N2 O2 S2
• SMILES: S1C(=O)SC(=C1)C1=Nc2c(N(C1=O)CC)cccc2
• Title of publication: Crystal structure of 1-ethyl-3-(2-oxo-1,3-dithiol-4-yl)quinoxalin-2(1<i>H</i>)-one
• Authors of publication: Chrysochos, Nicolas; Schulzke, Carola
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• Pages of publication: 901 - 904
• a: 25.531 ± 0.006 Å
• b: 4.8522 ± 0.001 Å
• c: 20.861 ± 0.004 Å
• α: 90°
• β: 107.81 ± 0.03°
• γ: 90°
• Cell volume: 2460.4 ± 1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes