Information card for entry 2209557

Structure parameters

• Chemical name: 3-[(3-Ethyl-1-methyl-4-nitro-1H-pyrazol-5-yl)carbonyl]-1H-benzimidazole
• Formula: C14 H13 N5 O3
• Calculated formula: C14 H13 N5 O3
• SMILES: O=C(n1cnc2ccccc12)c1n(nc(c1N(=O)=O)CC)C
• Title of publication: 3-[(3-Ethyl-1-methyl-4-nitro-1<i>H</i>-pyrazol-5-yl)carbonyl]-1<i>H</i>-benzimidazole
• Authors of publication: Cheng-Xia Tan; Na-Bo Sun; De-Long Shen; Jian-Quan Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3017 - o3018
• a: 10.442 ± 0.004 Å
• b: 7.873 ± 0.004 Å
• c: 17.38 ± 0.005 Å
• α: 90°
• β: 101.595 ± 0.015°
• γ: 90°
• Cell volume: 1399.6 ± 1 ų
• Cell temperature: 298 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes