Information card for entry 2207873

Structure parameters

• Chemical name: N'-(4-Chloro-6-methoxypyrimidin-2-yl)- N-[2-(2,4-dichlorophenoxy)propionyl]thiourea
• Formula: C15 H13 Cl3 N4 O3 S
• Calculated formula: C15 H13 Cl3 N4 O3 S
• SMILES: Clc1cc(Cl)c(OC(C)C(=O)NC(=S)Nc2nc(OC)cc(Cl)n2)cc1
• Title of publication: <i>N</i>'-(4-Chloro-6-methoxypyrimidin-2-yl)-<i>N</i>-[2-(2,4-dichlorophenoxy)propionyl]thiourea
• Authors of publication: Liu, Guo-Hua; Xue, Yun-Ning; Xue, Si-Jia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o133 - o135
• a: 7.939 ± 0.005 Å
• b: 10.183 ± 0.007 Å
• c: 12.764 ± 0.009 Å
• α: 105.302 ± 0.01°
• β: 105.729 ± 0.009°
• γ: 90.698 ± 0.011°
• Cell volume: 954.1 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes