Information card for entry 2229352

Structure parameters

• Chemical name: 1-[(4-<i>tert</i>-Butylphenyl)sulfonyl]-1<i>H</i>-benzimidazole
• Formula: C17 H18 N2 O2 S
• Calculated formula: C17 H18 N2 O2 S
• SMILES: CC(c1ccc(cc1)S(=O)(=O)n1cnc2c1cccc2)(C)C
• Title of publication: 1-[(4-<i>tert</i>-Butylphenyl)sulfonyl]-1<i>H</i>-benzimidazole
• Authors of publication: Abdireymov, K. B.; Mukhamedov, N. S.; Okmanov, R. Ya.; Ayimbetov, M. J.; Shakhidoyatov, Kh. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o709
• a: 12.142 ± 0.002 Å
• b: 8.894 ± 0.0018 Å
• c: 15.324 ± 0.003 Å
• α: 90°
• β: 96.78 ± 0.03°
• γ: 90°
• Cell volume: 1643.3 ± 0.5 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes