Information card for entry 2209558

Structure parameters

• Chemical name: N'-(tert-Butylaminocarbonyl)-N-[2-(2,4-dichlorophenoxy)propionyl]thiourea
• Formula: C15 H19 Cl2 N3 O3 S
• Calculated formula: C15 H19 Cl2 N3 O3 S
• SMILES: Clc1cc(Cl)c(OC(C)C(=O)NC(=S)NC(=O)NC(C)(C)C)cc1
• Title of publication: 5-<i>tert</i>-Butyl-1-[2-(2,4-dichlorophenoxy)propionyl]thiobiuret
• Authors of publication: Liu, Guo-Hua; Xue, Yun-Ning; Yao, Mei; Yu, Han; Fang, Hai-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2848 - o2849
• a: 8.024 ± 0.003 Å
• b: 10.361 ± 0.003 Å
• c: 12.729 ± 0.004 Å
• α: 67.849 ± 0.004°
• β: 76.511 ± 0.004°
• γ: 81.571 ± 0.005°
• Cell volume: 951.1 ± 0.5 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: 0.1027
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.2321
• Weighted residual factors for all reflections included in the refinement: 0.2475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes