Information card for entry 2224144

Structure parameters

• Chemical name: Methyl 2-(3-benzoylthioureido)acetate
• Formula: C11 H12 N2 O3 S
• Calculated formula: C11 H12 N2 O3 S
• SMILES: S=C(NC(=O)c1ccccc1)NCC(=O)OC
• Title of publication: Methyl 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: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3078
• a: 14.5804 ± 0.0015 Å
• b: 4.974 ± 0.0005 Å
• c: 16.9133 ± 0.0016 Å
• α: 90°
• β: 96.21 ± 0.002°
• γ: 90°
• Cell volume: 1219.4 ± 0.2 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: 0.131
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes