Information card for entry 2229157

Structure parameters

• Chemical name: <i>N</i>-(3-Methoxyphenyl)-4-{4-methyl-2-[(methyl)(4-methylphenyl)amino]- 1,3-thiazol-5-yl}pyrimidin-2-amine
• Formula: C23 H23 N5 O S
• Calculated formula: C23 H23 N5 O S
• SMILES: COc1cccc(c1)Nc1nccc(n1)c1sc(nc1C)N(c1ccc(cc1)C)C
• Title of publication: <i>N</i>-(3-Methoxyphenyl)-4-{4-methyl-2-[(methyl)(4-methylphenyl)amino]-1,3-thiazol-5-yl}pyrimidin-2-amine
• Authors of publication: Shi, Hai-Bo; Li, 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: o261
• a: 10.28 ± 0.003 Å
• b: 12.413 ± 0.002 Å
• c: 17.671 ± 0.004 Å
• α: 74.29 ± 0.009°
• β: 87.96 ± 0.01°
• γ: 68.281 ± 0.007°
• Cell volume: 2011.3 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0652
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes