Information card for entry 2220524

Structure parameters

• Chemical name: 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl <i>N</i>-methylcarbamate
• Formula: C8 H12 N4 O4
• Calculated formula: C8 H12 N4 O4
• SMILES: O=N(=O)c1n(c(nc1)C)CCOC(=O)NC
• Title of publication: 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl <i>N</i>-methylcarbamate
• Authors of publication: Duan, Gui-Yun; Xia, Cheng-Cai; Xiao, Yu-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o116
• a: 9.6959 ± 0.0012 Å
• b: 7.2898 ± 0.0009 Å
• c: 15.589 ± 0.002 Å
• α: 90°
• β: 101.4 ± 0.002°
• γ: 90°
• Cell volume: 1080.1 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes