Information card for entry 2242396

Structure parameters

• Chemical name: (<i>E</i>)-1-Methyl-5-nitro-1<i>H</i>-imidazole-2-carbaldehyde <i>O</i>-(4-bromobenzyl) oxime
• Formula: C12 H11 Br N4 O3
• Calculated formula: C12 H11 Br N4 O3
• SMILES: c1(cnc(/C=N/OCc2ccc(cc2)Br)n1C)N(=O)=O
• Title of publication: Different molecular conformations in the crystal structures of three 5-nitroimidazolyl derivatives
• Authors of publication: Osorio, Luis F. B.; Carvalho, Samir A.; da Silva, Edson F.; Fraga, Carlos A. M.; Wardell, Solange M. S. V.; Milne, Bruce F.; Wardell, James L.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• Pages of publication: 380 - 384
• a: 7.6024 ± 0.0002 Å
• b: 12.7526 ± 0.0003 Å
• c: 13.8954 ± 0.0005 Å
• α: 90°
• β: 104.869 ± 0.002°
• γ: 90°
• Cell volume: 1302.05 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes