Information card for entry 2219756

Structure parameters

• Common name: Butyl-2-(3-benzoylthioureido)acetate
• Chemical name: Butyl 2-(3-benzoylthioureido)acetate
• Formula: C14 H18 N2 O3 S
• Calculated formula: C14 H18 N2 O3 S
• SMILES: CCCCOC(=O)CNC(=S)NC(=O)c1ccccc1
• Title of publication: Butyl 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: 11
• Pages of publication: o2167
• a: 14.051 ± 0.003 Å
• b: 7.9482 ± 0.0018 Å
• c: 14.116 ± 0.003 Å
• α: 90°
• β: 102.753 ± 0.003°
• γ: 90°
• Cell volume: 1537.6 ± 0.6 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: 0.0699
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes