Information card for entry 2235352

Structure parameters

• Chemical name: 2-{[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl}- 1<i>H</i>-benzimidazole monohydrate
• Formula: C16 H16 F3 N3 O2 S
• Calculated formula: C16 H16 F3 N3 O2 S
• SMILES: S(c1[nH]c2ccccc2n1)Cc1nccc(OCC(F)(F)F)c1C.O
• Title of publication: 2-{[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl}-1<i>H</i>-benzimidazole monohydrate: a monoclinic polymorph
• Authors of publication: Chen, Yu-Feng; Chen, Jin-Yao; Hong, Ming-Huang; Lu, Jie; Ren, Guo-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2015 - o2016
• a: 7.3886 ± 0.0015 Å
• b: 25.497 ± 0.005 Å
• c: 8.8579 ± 0.0018 Å
• α: 90°
• β: 93.64 ± 0.03°
• γ: 90°
• Cell volume: 1665.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes