Information card for entry 2205920

Structure parameters

• Chemical name: 2-(3-Benzoylthioureido)ethanoic acid dimethyl sulfoxide solvate
• Formula: C12 H16 N2 O4 S2
• Calculated formula: C12 H16 N2 O4 S2
• SMILES: S=C(NC(=O)c1ccccc1)NCC(=O)O.S(=O)(C)C
• Title of publication: 2-(3-Benzoylthioureido)ethanoic acid dimethyl sulfoxide solvate
• Authors of publication: Ngah, Nurziana; Shah, Nabihah M.; Kassim, Mohammad B.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1910 - o1912
• a: 10.074 ± 0.002 Å
• b: 5.6289 ± 0.0012 Å
• c: 13.969 ± 0.003 Å
• α: 90°
• β: 110.074 ± 0.004°
• γ: 90°
• Cell volume: 744 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes