Information card for entry 2311209

Structure parameters

• Chemical name: 1-(4-Methylphenylsulfonyl)-2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl}-1<i>H</i>-1,3-benzimidazole
• Formula: C23 H20 F3 N3 O3 S2
• Calculated formula: C23 H20 F3 N3 O3 S2
• SMILES: S(c1n(S(=O)(=O)c2ccc(cc2)C)c2ccccc2n1)Cc1nccc(OCC(F)(F)F)c1C
• Title of publication: 1-(4-Methyl-phenyl-sulfon-yl)-2-{[3-methyl-4-(2,2,2-tri-fluoro-eth-oxy)pyridin-2-yl]methyl-sulfan-yl}-1H-1,3-benzimidazole.
• Authors of publication: Shivaprasad, C. M.; Kumar, S. Madan; Swaroop, T. R.; Rangappa, K. S.; Lokanath, N. K.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 12
• Pages of publication: o1846
• a: 9.1129 ± 0.0006 Å
• b: 9.5116 ± 0.0006 Å
• c: 13.7914 ± 0.0008 Å
• α: 90.978 ± 0.003°
• β: 101.749 ± 0.002°
• γ: 93.449 ± 0.003°
• Cell volume: 1167.72 ± 0.13 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No