Information card for entry 2204470

Structure parameters

• Chemical name: S-p-Tolyl 3-methanesulfonyl-2-oxoimidazolidine-1-carbothioate
• Formula: C12 H14 N2 O4 S2
• Calculated formula: C12 H14 N2 O4 S2
• SMILES: S(c1ccc(C)cc1)C(=O)N1C(=O)N(S(=O)(=O)C)CC1
• Title of publication: <i>S</i>-<i>p</i>-Tolyl 3-methanesulfonyl-2-oxoimidazolidine-1-carbothioate
• Authors of publication: Xian-Rui Liang; Jian-Hua Chen; Wen Feng; Wei-Ke Su; Wei-Rong Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2115 - o2116
• a: 10.617 ± 0.0008 Å
• b: 6.0354 ± 0.0005 Å
• c: 23.0654 ± 0.0017 Å
• α: 90°
• β: 101.649 ± 0.001°
• γ: 90°
• Cell volume: 1447.54 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes