Information card for entry 7160308

Structure parameters

• Formula: C22 H15 F N2 S
• Calculated formula: C22 H15 F N2 S
• Title of publication: Tunable base-controlled chemoselective synthesis of trifluoromethyl-containing <i>N</i>-substituted benzimidazole-2-thiones and monofluorinated 4<i>H</i>-benzo[4,5]imidazo[2,1-<i>b</i>][1,3]thiazine.
• Authors of publication: Deng, Yupian; Qian, Yuhao; Huang, Jiaqi; Sun, Zhudi; Zhuge, Ronghua; Huang, Qingchun; Cao, Song
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 7
• Pages of publication: 1588 - 1595
• a: 6.7358 ± 0.0007 Å
• b: 7.5353 ± 0.0008 Å
• c: 17.13 ± 0.002 Å
• α: 90°
• β: 96.944 ± 0.013°
• γ: 90°
• Cell volume: 863.08 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No