Information card for entry 2015090

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-2-methyl-4-nitro-5-(1-piperidyl)-1H-imidazole
• Formula: C15 H17 Cl N4 O2
• Calculated formula: C15 H17 Cl N4 O2
• SMILES: n1(c2ccc(Cl)cc2)c(C)nc(N(=O)=O)c1N1CCCCC1
• Title of publication: 1-(4-Chlorophenyl)-2-methyl-4-nitro-5-(1-piperidyl)-1<i>H</i>-imidazole
• Authors of publication: Kubicki, Maciej; Wagner, Paweł
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o509 - o511
• a: 8.5841 ± 0.0012 Å
• b: 9.0352 ± 0.0012 Å
• c: 18.738 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1453.3 ± 0.3 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes