Information card for entry 2232125

Structure parameters

• Chemical name: 1-(3-Chlorophenyl)-2-methyl-4-nitro-1<i>H</i>-imidazole-5-carboxamide
• Formula: C11 H9 Cl N4 O3
• Calculated formula: C11 H9 Cl N4 O3
• SMILES: n1(c2cc(Cl)ccc2)c(C)nc(N(=O)=O)c1C(=O)N
• Title of publication: 1-(3-Chlorophenyl)-2-methyl-4-nitro-1<i>H</i>-imidazole-5-carboxamide
• Authors of publication: Korzański, Artur; Wagner, Paweł; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2626
• a: 21.8417 ± 0.0014 Å
• b: 7.371 ± 0.0004 Å
• c: 16.2467 ± 0.001 Å
• α: 90°
• β: 108.68 ± 0.007°
• γ: 90°
• Cell volume: 2477.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes