Information card for entry 2223185

Structure parameters

• Chemical name: 1-Cyclohexyl-2-(3-furyl)-1<i>H</i>-benzimidazole-5-carboxylic acid
• Formula: C18 H18 N2 O3
• Calculated formula: C18 H18 N2 O3
• SMILES: OC(=O)c1ccc2c(c1)nc(n2C1CCCCC1)c1cocc1
• Title of publication: 1-Cyclohexyl-2-(3-furyl)-1<i>H</i>-benzimidazole-5-carboxylic acid
• Authors of publication: Dibrov, Sergey; Dutta, Sanjay; Hermann, Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2136
• a: 9.1402 ± 0.0003 Å
• b: 11.2446 ± 0.0003 Å
• c: 15.6061 ± 0.0005 Å
• α: 90°
• β: 101.334 ± 0.002°
• γ: 90°
• Cell volume: 1572.68 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes