Information card for entry 2017990

Structure parameters

• Chemical name: Methyl 2-(4-bromophenyl)-1-(5-<i>tert</i>-butyl-1<i>H</i>-pyrazol-3-yl)- 1<i>H</i>-benzimidazole-5-carboxylate
• Formula: C22 H21 Br N4 O2
• Calculated formula: C22 H21 Br N4 O2
• SMILES: n1(c(nc2cc(ccc12)C(=O)OC)c1ccc(Br)cc1)c1n[nH]c(c1)C(C)(C)C
• Title of publication: Methyl 2-(4-bromophenyl)-1-(5-<i>tert</i>-butyl-1<i>H</i>-pyrazol-3-yl)-1<i>H</i>-benzimidazole-5-carboxylate: a hydrogen-bonded chain of edge-fused centrosymmetric rings
• Authors of publication: Cortés, Edwar; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o64 - o66
• a: 8.1296 ± 0.0015 Å
• b: 22.187 ± 0.003 Å
• c: 11.152 ± 0.003 Å
• α: 90°
• β: 102.222 ± 0.018°
• γ: 90°
• Cell volume: 1965.9 ± 0.7 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: 0.0783
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes