Information card for entry 2018765

Structure parameters

• Chemical name: Methyl 4-(4-chloroanilino)-3-nitrobenzoate
• Formula: C14 H11 Cl N2 O4
• Calculated formula: C14 H11 Cl N2 O4
• SMILES: C(=O)(OC)c1cc(c(cc1)Nc1ccc(Cl)cc1)N(=O)=O
• 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: 12.4413 ± 0.001 Å
• b: 15.8116 ± 0.0018 Å
• c: 7.1805 ± 0.001 Å
• α: 90°
• β: 103.037 ± 0.009°
• γ: 90°
• Cell volume: 1376.1 ± 0.3 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: 0.1125
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes