Information card for entry 2223909

Structure parameters

• Chemical name: <i>N</i>-[2-Chloro-6-(4-chloro-6-methoxypyrimidin-2-ylsulfanyl)benzyl]-3,4- dimethylaniline
• Formula: C20 H19 Cl2 N3 O S
• Calculated formula: C20 H19 Cl2 N3 O S
• SMILES: COc1nc(nc(c1)Cl)Sc1cccc(c1CNc1ccc(c(c1)C)C)Cl
• Title of publication: <i>N</i>-[2-Chloro-6-(4-chloro-6-methoxypyrimidin-2-ylsulfanyl)benzyl]-3,4-dimethylaniline
• Authors of publication: Fu, Weijun; Zhu, Mei; Hong, Dongfeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2758
• a: 12.3653 ± 0.0012 Å
• b: 14.1332 ± 0.0014 Å
• c: 11.8276 ± 0.0011 Å
• α: 90°
• β: 97.34 ± 0.001°
• γ: 90°
• Cell volume: 2050.1 ± 0.3 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: 0.0706
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes