Information card for entry 2205691

Structure parameters

• Chemical name: S-(4-methoxyphenyl) 3-methylsulfonyl-2-oxoimidazolidine-1-carbothioate
• Formula: C12 H14 N2 O5 S2
• Calculated formula: C12 H14 N2 O5 S2
• SMILES: S(c1c(OC)cccc1)C(=O)N1C(=O)N(S(=O)(=O)C)CC1
• Title of publication: <i>S</i>-(4-Methoxyphenyl) 3-methylsulfonyl-2-oxoimidazolidine-1-carbothioate
• Authors of publication: Wen Feng; Xue-ping Wu; Wei-Ke Su
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1507 - o1508
• a: 10.5529 ± 0.0008 Å
• b: 11.9861 ± 0.0009 Å
• c: 11.9789 ± 0.0009 Å
• α: 90°
• β: 108.662 ± 0.001°
• γ: 90°
• Cell volume: 1435.52 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes