Information card for entry 2005067

Structure parameters

• Chemical name: 1-(p-pethoxy-phenyl)-2-methyl-4-nitro-imidazole
• Formula: C11 H11 N3 O3
• Calculated formula: C11 H11 N3 O3
• SMILES: O=N(=O)c1nc(n(c1)c1ccc(OC)cc1)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: 12.299 ± 0.002 Å
• b: 8.046 ± 0.002 Å
• c: 11.563 ± 0.002 Å
• α: 90°
• β: 90.83 ± 0.03°
• γ: 90°
• Cell volume: 1144.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0705
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections: 0.1628
• Weighted residual factors for significantly intense reflections: 0.127
• Goodness-of-fit parameter for all reflections: 1.12
• Goodness-of-fit parameter for significantly intense reflections: 1.251
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No