Information card for entry 2217808

Structure parameters

• Common name: benznidazole
• Chemical name: <i>N</i>-benzyl-2-(2-nitroimidazol-1-yl)acetamide
• Formula: C12 H12 N4 O3
• Calculated formula: C12 H12 N4 O3
• SMILES: c1(ccccc1)CNC(=O)Cn1c(ncc1)N(=O)=O
• Title of publication: Benznidazole
• Authors of publication: Soares-Sobrinho, José Lamartine; Cunha-Filho, Marcílio S. S.; Rolim Neto, Pedro José; Torres-Labandeira, Juan J.; Dacunha-Marinho, Bruno
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o634
• a: 4.6556 ± 0.0001 Å
• b: 10.9113 ± 0.0002 Å
• c: 11.7681 ± 0.0003 Å
• α: 90°
• β: 90.668 ± 0.001°
• γ: 90°
• Cell volume: 597.76 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes