Information card for entry 2208959

Structure parameters

• Chemical name: 2-[3-(4-Methoxybenzoyl)thioureido]-3-methylbutyric acid
• Formula: C14 H18 N2 O4 S
• Calculated formula: C14 H18 N2 O4 S
• SMILES: COc1ccc(cc1)C(=O)NC(=S)NC(C(=O)O)C(C)C
• Title of publication: 2-[3-(4-Methoxybenzoyl)thioureido]-3-methylbutyric acid
• Authors of publication: Ngah, Nurziana; Darman, Najiha; Yamin, Bohari M.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1903 - o1904
• a: 8.051 ± 0.001 Å
• b: 8.084 ± 0.001 Å
• c: 13.205 ± 0.002 Å
• α: 83.741 ± 0.002°
• β: 80.164 ± 0.003°
• γ: 66.162 ± 0.002°
• Cell volume: 773.8 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.115
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes