Information card for entry 2229156

Structure parameters

• Chemical name: 4-{2-[(3,4-Dichlorophenyl)(methyl)amino]-4-methyl-1,3-thiazol-5-yl}- <i>N</i>-(3-methylphenyl)pyrimidin-2-amine
• Formula: C22 H19 Cl2 N5 S
• Calculated formula: C22 H19 Cl2 N5 S
• SMILES: Clc1cc(N(c2sc(c(n2)C)c2nc(ncc2)Nc2cccc(c2)C)C)ccc1Cl
• Title of publication: 4-{2-[(3,4-Dichlorophenyl)(methyl)amino]-4-methyl-1,3-thiazol-5-yl}-<i>N</i>-(3-methylphenyl)pyrimidin-2-amine
• Authors of publication: Li, Hai-Bo; Shi, Hai-Bo; Hu, Wei-Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o260
• a: 7.9679 ± 0.0015 Å
• b: 9.4042 ± 0.0019 Å
• c: 14.166 ± 0.003 Å
• α: 85.421 ± 0.006°
• β: 76.727 ± 0.005°
• γ: 86.002 ± 0.006°
• Cell volume: 1028.4 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes