Information card for entry 2018766

Structure parameters

• Chemical name: Methyl 1-benzyl-2-(4-chlorophenyl)-1<i>H</i>-benzimidazole-5-carboxylate
• Formula: C22 H17 Cl N2 O2
• Calculated formula: C22 H17 Cl N2 O2
• SMILES: n1(c(nc2cc(ccc12)C(=O)OC)c1ccc(Cl)cc1)Cc1ccccc1
• Title of publication: Hydrogen-bonded sheet structures in methyl 4-(4-chloroanilino)-3-nitrobenzoate and methyl 1-benzyl-2-(4-chlorophenyl)-1<i>H</i>-benzimidazole-5-carboxylate
• Authors of publication: Cortés, Edwar; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: 77 - 81
• a: 14.214 ± 0.002 Å
• b: 11.7391 ± 0.001 Å
• c: 11.058 ± 0.0014 Å
• α: 90°
• β: 98.908 ± 0.01°
• γ: 90°
• Cell volume: 1822.9 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0761
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes