Information card for entry 2237698

Structure parameters

• Chemical name: 1-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)acetone
• Formula: C7 H9 N3 O3
• Calculated formula: C7 H9 N3 O3
• SMILES: O=N(=O)c1n(c(nc1)C)CC(=O)C
• Title of publication: 1-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)acetone
• Authors of publication: Yousuf, Sammer; Khan, Khalid M.; Naz, Frazana; Perveen, Shahanaz; Miana, Ghulam A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o552
• a: 4.7548 ± 0.0004 Å
• b: 12.3971 ± 0.0009 Å
• c: 14.858 ± 0.0011 Å
• α: 90°
• β: 97.35 ± 0.002°
• γ: 90°
• Cell volume: 868.62 ± 0.12 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: 0.0508
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes