Information card for entry 2226959

Structure parameters

• Common name: 2-isopropyl-3-methylquinoxaline 1,4-dioxide
• Chemical name: 2-Isopropyl-3-methylquinoxaline 1,4-dioxide
• Formula: C12 H14 N2 O2
• Calculated formula: C12 H14 N2 O2
• SMILES: c1c2n(=O)c(c(C)n(c2ccc1)=O)C(C)C
• Title of publication: 2-Isopropyl-3-methylquinoxaline 1,4-dioxide
• Authors of publication: Li, Jian-Ye; Sun, Tao; Hao, Ai-You; Qiao, Hongwei; Xin, Feifei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1906
• a: 13.3879 ± 0.001 Å
• b: 6.8462 ± 0.0006 Å
• c: 11.8861 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1089.44 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.2033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes