Information card for entry 2234276

Structure parameters

• Chemical name: 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl 4-fluorobenzoate
• Formula: C13 H12 F N3 O4
• Calculated formula: C13 H12 F N3 O4
• SMILES: O=C(OCCn1c(N(=O)=O)cnc1C)c1ccc(cc1)F
• Title of publication: 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl 4-fluorobenzoate
• Authors of publication: Yousuf, Sammer; Zeb, Aurang; Basha, Fatima Z.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o952
• a: 8.9669 ± 0.0012 Å
• b: 18.784 ± 0.002 Å
• c: 7.8288 ± 0.001 Å
• α: 90°
• β: 99.684 ± 0.003°
• γ: 90°
• Cell volume: 1299.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0329
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes