Information card for entry 2226017

Structure parameters

• Chemical name: Ethyl 1-<i>tert</i>-butyl-2-(4-hydroxy-3-methoxyphenyl)-1<i>H</i>-benzimidazole-5-carboxylate
• Formula: C21 H24 N2 O4
• Calculated formula: C21 H24 N2 O4
• SMILES: Oc1ccc(c2nc3cc(ccc3n2C(C)(C)C)C(=O)OCC)cc1OC
• Title of publication: Ethyl 1-<i>tert</i>-butyl-2-(4-hydroxy-3-methoxyphenyl)-1<i>H</i>-benzimidazole-5-carboxylate
• Authors of publication: Arumugam, Natarajan; Abdul Rahim, Aisyah Saad; Osman, Hasnah; Rosli, Mohd Mustaqim; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1051 - o1052
• a: 9.261 ± 0.0006 Å
• b: 13.6096 ± 0.0009 Å
• c: 16.32 ± 0.0009 Å
• α: 90°
• β: 113.56 ± 0.003°
• γ: 90°
• Cell volume: 1885.5 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0652
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes