Information card for entry 2239591

Structure parameters

• Chemical name: 3-[3-(2-Fluorobenzoyl)thioureido]propionic acid
• Formula: C11 H11 F N2 O3 S
• Calculated formula: C11 H11 F N2 O3 S
• SMILES: OC(=O)CCNC(=S)NC(=O)c1ccccc1F
• Title of publication: 3-[3-(2-Fluorobenzoyl)thioureido]propionic acid
• Authors of publication: Ngah, Nurziana; Mohamed, Nor Azanita; Yamin, Bohari M.; Mohd Zaki, Hamizah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o705
• a: 11.7103 ± 0.0007 Å
• b: 11.1289 ± 0.0007 Å
• c: 9.676 ± 0.0007 Å
• α: 90°
• β: 108.407 ± 0.002°
• γ: 90°
• Cell volume: 1196.49 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0557
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes