Information card for entry 2239752

Structure parameters

• Chemical name: 2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(2-methylphenyl)acetamide
• Formula: C13 H15 N5 O S
• Calculated formula: C13 H15 N5 O S
• SMILES: c1(cc(nc(n1)SCC(=O)Nc1ccccc1C)N)N
• Title of publication: 2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(2-methylphenyl)acetamide
• Authors of publication: Subasri, S.; Kumar, Timiri Ajay; Sinha, Barji Nayan; Jayaprakash, Venkatesh; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o850
• a: 22.782 ± 0.005 Å
• b: 7.144 ± 0.005 Å
• c: 8.857 ± 0.005 Å
• α: 90°
• β: 100.189 ± 0.005°
• γ: 90°
• Cell volume: 1418.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0534
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes