Information card for entry 7160925

Structure parameters

• Chemical name: '3-(3-((1R,2R)-2-(dimethylamino)cyclohexyl)thioureido)-1-methylpyridin-1-ium iodide'
• Formula: C15 H25 I N4 S
• Calculated formula: C15 H25 I N4 S
• Title of publication: An electrostatically enhanced bifunctional enantioselective thiourea catalyst.
• Authors of publication: Nisly, Josiah K.; Kass, Steven R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2026
• Journal volume: 24
• Journal issue: 6
• Pages of publication: 1369 - 1378
• a: 7.3559 ± 0.0003 Å
• b: 9.8324 ± 0.0004 Å
• c: 24.4571 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1768.89 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0157
• Residual factor for significantly intense reflections: 0.0151
• Weighted residual factors for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections included in the refinement: 0.0344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No