Information card for entry 2239465

Structure parameters

• Chemical name: 1-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)propan-2-yl acetate
• Formula: C9 H13 N3 O4
• Calculated formula: C9 H13 N3 O4
• SMILES: O=N(=O)c1n(c(nc1)C)CC(OC(=O)C)C
• Title of publication: 1-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)propan-2-yl acetate
• Authors of publication: Shahid, Hafiz Abdullah; Hussain, Ejaz; Jahangir, Sajid; Yousuf, Sammer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o294
• a: 6.1771 ± 0.0005 Å
• b: 8.9928 ± 0.0007 Å
• c: 20.3736 ± 0.0016 Å
• α: 90°
• β: 90.978 ± 0.002°
• γ: 90°
• Cell volume: 1131.58 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes