Information card for entry 2225920

Structure parameters

• Chemical name: Ethyl 1-<i>sec</i>-butyl-2-<i>p</i>-tolyl-1<i>H</i>-benzimidazole-5-carboxylate
• Formula: C21 H24 N2 O2
• Calculated formula: C21 H24 N2 O2
• SMILES: CCOC(=O)c1ccc2c(c1)nc(n2C(CC)C)c1ccc(cc1)C
• Title of publication: Ethyl 1-<i>sec</i>-butyl-2-<i>p</i>-tolyl-1<i>H</i>-benzimidazole-5-carboxylate
• Authors of publication: Arumugam, Natarajan; Abdul Rahim, Aisyah Saad; Osman, Hasnah; Yeap, Chin Sing; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1214 - o1215
• a: 10.6093 ± 0.0007 Å
• b: 12.5617 ± 0.0009 Å
• c: 13.6025 ± 0.001 Å
• α: 90°
• β: 96.412 ± 0.002°
• γ: 90°
• Cell volume: 1801.5 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes