Information card for entry 2212831

Structure parameters

• Chemical name: Dimethyl (2E)-2-(4-nitro-1H-imidazol-1-yl)but-2-enedioate
• Formula: C9 H9 N3 O6
• Calculated formula: C9 H9 N3 O6
• SMILES: c1(cn(cn1)/C(=C/C(=O)OC)C(=O)OC)N(=O)=O
• Title of publication: Dimethyl (2<i>E</i>)-2-(4-nitro-1<i>H</i>-imidazol-1-yl)but-2-enedioate
• Authors of publication: Pérez-Mayoral, E.; Soriano, E.; Pacheco-Torres, J.; Ballesteros, P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1790 - o1791
• a: 4.7704 ± 0.0001 Å
• b: 10.502 ± 0.0001 Å
• c: 11.2873 ± 0.0001 Å
• α: 104.931 ± 0.001°
• β: 96.33 ± 0.001°
• γ: 100.034 ± 0.001°
• Cell volume: 530.829 ± 0.014 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes