Information card for entry 2221842

Structure parameters

• Chemical name: 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl 3-bromobenzoate
• Formula: C13 H12 Br N3 O4
• Calculated formula: C13 H12 Br N3 O4
• SMILES: Brc1cccc(C(=O)OCCn2c(N(=O)=O)cnc2C)c1
• Title of publication: 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl 3-bromobenzoate
• Authors of publication: Bahadur, Sher; Anis, Itrat; Shah, Muhammad Raza; Singh, Kuldip
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1176
• a: 11.871 ± 0.002 Å
• b: 19.84 ± 0.004 Å
• c: 7.1983 ± 0.0013 Å
• α: 90°
• β: 124.488 ± 0.003°
• γ: 90°
• Cell volume: 1397.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes