Information card for entry 2234361

Structure parameters

• Chemical name: 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl 2-bromobenzoate
• Formula: C13 H12 Br N3 O4
• Calculated formula: C13 H12 Br N3 O4
• SMILES: Brc1ccccc1C(=O)OCCn1c(N(=O)=O)cnc1C
• Title of publication: 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl 2-bromobenzoate
• Authors of publication: Zeb, Aurang; Yousuf, Sammer; Basha, Fatima Z.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1218
• a: 14.554 ± 0.004 Å
• b: 8.836 ± 0.002 Å
• c: 11.563 ± 0.003 Å
• α: 90°
• β: 105.427 ± 0.006°
• γ: 90°
• Cell volume: 1433.4 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes