Information card for entry 2207794

Structure parameters

• Chemical name: 2-(3-Benzoylthioureido)propionic acid
• Formula: C11 H12 N2 O3 S
• Calculated formula: C11 H12 N2 O3 S
• SMILES: S=C(NC(=O)c1ccccc1)NC(C)C(=O)O
• Title of publication: 2-(3-Benzoylthioureido)propionic acid
• Authors of publication: Ngah, Nurziana; Kassim, Mohammad B.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o381 - o382
• a: 7.357 ± 0.0018 Å
• b: 8.083 ± 0.002 Å
• c: 10.706 ± 0.003 Å
• α: 87.395 ± 0.004°
• β: 77.128 ± 0.004°
• γ: 72.065 ± 0.005°
• Cell volume: 590.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes