Information card for entry 2005068

Structure parameters

• Chemical name: 1-(p-acetyl-phenyl)-2-methyl-4-nitro-imidazole
• Formula: C12 H11 N3 O3
• Calculated formula: C12 H11 N3 O3
• SMILES: O=N(=O)c1nc(n(c1)c1ccc(cc1)C(=O)C)C
• Title of publication: 1-(<i>p</i>-Methoxyphenyl)-2-methyl-4-nitroimidazole and 1-(<i>p</i>-Acetylphenyl)-2-methyl-4-nitroimidazole
• Authors of publication: Kowalski, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1784 - 1787
• a: 7.493 ± 0.001 Å
• b: 8.217 ± 0.002 Å
• c: 10.332 ± 0.002 Å
• α: 90.46 ± 0.02°
• β: 105.24 ± 0.02°
• γ: 110.59 ± 0.02°
• Cell volume: 571 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.2912
• Weighted residual factors for significantly intense reflections: 0.1147
• Goodness-of-fit parameter for all reflections: 0.855
• Goodness-of-fit parameter for significantly intense reflections: 0.738
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No