Information card for entry 2229614

Structure parameters

• Chemical name: Methyl 3-(3-benzoylthioureido)propanoate
• Formula: C12 H14 N2 O3 S
• Calculated formula: C12 H14 N2 O3 S
• SMILES: S=C(NC(=O)c1ccccc1)NCCC(=O)OC
• Title of publication: Methyl 3-(3-benzoylthioureido)propanoate
• Authors of publication: Hassan, Ibrahim N.; Yi, Chong Yan; Kassim, Mohammad B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o780
• a: 7.5901 ± 0.0018 Å
• b: 8.2688 ± 0.0019 Å
• c: 10.547 ± 0.003 Å
• α: 86.168 ± 0.005°
• β: 86.892 ± 0.004°
• γ: 81.545 ± 0.004°
• Cell volume: 652.6 ± 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: 0.0718
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes