Information card for entry 2228086

Structure parameters

• Chemical name: Ethyl 1-<i>sec</i>-butyl-2-(4-chlorophenyl)-1<i>H</i>-benzimidazole-5-carboxylate
• Formula: C20 H21 Cl N2 O2
• Calculated formula: C20 H21 Cl N2 O2
• SMILES: CCOC(=O)c1ccc2c(c1)nc(n2C(CC)C)c1ccc(cc1)Cl
• Title of publication: Ethyl 1-<i>sec</i>-butyl-2-(4-chlorophenyl)-1<i>H</i>-benzimidazole-5-carboxylate
• Authors of publication: Arumugam, Natarajan; Abdul Rahim, Aisyah Saad; Osman, Hasnah; Quah, Ching Kheng; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2412 - o2413
• a: 10.4321 ± 0.0009 Å
• b: 12.6218 ± 0.0012 Å
• c: 13.6896 ± 0.0012 Å
• α: 90°
• β: 97.043 ± 0.003°
• γ: 90°
• Cell volume: 1788.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes