Information card for entry 2209821

Structure parameters

• Chemical name: 3-[3-(4-methoxybenzoyl)thioureido]propionic acid
• Formula: C12 H14 N2 O4 S
• Calculated formula: C12 H14 N2 O4 S
• SMILES: S=C(NC(=O)c1ccc(OC)cc1)NCCC(=O)O
• Title of publication: 3-[3-(4-Methoxybenzoyl)thioureido]propionic acid
• Authors of publication: Ngah, Nurziana; Darman, Najiha; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3369 - o3371
• a: 9.795 ± 0.003 Å
• b: 4.779 ± 0.0013 Å
• c: 14.951 ± 0.004 Å
• α: 90°
• β: 108.275 ± 0.005°
• γ: 90°
• Cell volume: 664.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes