Information card for entry 2219216

Structure parameters

• Chemical name: Ethyl 2-(3-benzoylthioureido)acetate
• Formula: C12 H14 N2 O3 S
• Calculated formula: C12 H14 N2 O3 S
• SMILES: S=C(NC(=O)c1ccccc1)NCC(=O)OCC
• Title of publication: Ethyl 2-(3-benzoylthioureido)acetate
• Authors of publication: Hassan, Ibrahim N.; Yamin, Bohari M.; Kassim, Mohammad B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1727
• a: 11.908 ± 0.004 Å
• b: 7.795 ± 0.003 Å
• c: 14.024 ± 0.005 Å
• α: 90°
• β: 95.6 ± 0.005°
• γ: 90°
• Cell volume: 1295.5 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes