Information card for entry 2222873

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-6-(methylsulfanyl)pyrimidin-2-amine
• Formula: C11 H10 Cl N3 S
• Calculated formula: C11 H10 Cl N3 S
• SMILES: Clc1ccc(cc1)c1nc(nc(SC)c1)N
• Title of publication: 4-(4-Chlorophenyl)-6-(methylsulfanyl)pyrimidin-2-amine
• Authors of publication: Zhao, Qi-Hua; Li, Li-Nan; Wang, Kun-Miao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1793
• a: 6.8148 ± 0.0011 Å
• b: 10.6107 ± 0.0016 Å
• c: 16.509 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1193.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes