Information card for entry 2019567

Structure parameters

• Chemical name: Octyl 1-(5-(<i>tert</i>-butyl)-1<i>H</i>-pyrazol-3-yl)-2- (4-chlorophenyl)-1<i>H</i>-benzo[<i>d</i>]imidazole-5-carboxylate
• Formula: C29 H35 Cl N4 O2
• Calculated formula: C29 H35 Cl N4 O2
• SMILES: n1(c(nc2cc(ccc12)C(=O)OCCCCCCCC)c1ccc(Cl)cc1)c1n[nH]c(c1)C(C)(C)C
• Title of publication: Octyl 1-(5-<i>tert</i>-butyl-1<i>H</i>-pyrazol-3-yl)-2-(4-chlorophenyl)-1<i>H</i>-benzimidazole-5-carboxylate: complex sheets built from N—H···N, C—H···N and C—H···O hydrogen bonds
• Authors of publication: Cortés, Edwar; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: 617 - 621
• a: 29.768 ± 0.004 Å
• b: 15.6022 ± 0.0012 Å
• c: 11.8465 ± 0.0015 Å
• α: 90°
• β: 93.247 ± 0.011°
• γ: 90°
• Cell volume: 5493.2 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes