Information card for entry 2237571

Structure parameters

• Chemical name: 1-Allyl-5-nitro-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
• Formula: C10 H9 N3 O3
• Calculated formula: C10 H9 N3 O3
• SMILES: c1(cc2c(cc1)N(C(=O)N2)CC=C)N(=O)=O
• Title of publication: 1-Allyl-5-nitro-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
• Authors of publication: Ouzidan, Younès; Kandri Rodi, Youssef; Kandri Rodi, Adiba; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o431
• a: 8.3246 ± 0.0003 Å
• b: 14.9567 ± 0.0006 Å
• c: 16.4461 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2047.68 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes