Information card for entry 7160622

Structure parameters

• Formula: C20 H21 N3 O4 S
• Calculated formula: C20 H21 N3 O4 S
• Title of publication: Multi-purpose thiocyanate protic ionic liquids in chemodivergent transformations of imidazolidin-2-(thi)one-based diols.
• Authors of publication: Ermolaev, Valery P.; Ratmanova, Nina K.; Baranov, Vladimir V.; Levina, Irina I.; Khrustalev, Victor N.; Ivanova, Olga A.; Kravchenko, Angelina N.; Trushkov, Igor V.; Andreev, Ivan A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 30
• Pages of publication: 7157 - 7164
• a: 8.7891 ± 0.0001 Å
• b: 10.3473 ± 0.0001 Å
• c: 21.3735 ± 0.0002 Å
• α: 90°
• β: 93.351 ± 0.001°
• γ: 90°
• Cell volume: 1940.46 ± 0.03 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 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: 0.0415
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No