Information card for entry 2227921

Structure parameters

• Chemical name: Ethyl 2-(2-methyl-4-nitro-1<i>H</i>-imidazol-1-yl)acetate
• Formula: C8 H11 N3 O4
• Calculated formula: C8 H11 N3 O4
• SMILES: O(C(=O)Cn1cc(nc1C)N(=O)=O)CC
• Title of publication: Ethyl 2-(2-methyl-4-nitro-1<i>H</i>-imidazol-1-yl)acetate
• Authors of publication: Wang, Hong-Yong; Zou, Pei; Xie, Min-Hao; He, Yong-Jun; Wu, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2606
• a: 4.416 ± 0.003 Å
• b: 10.29 ± 0.006 Å
• c: 20.769 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 943.8 ± 1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes