Information card for entry 2242249

Structure parameters

• Chemical name: 2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(3-methoxyphenyl)acetamide
• Formula: C13 H15 N5 O2 S
• Calculated formula: C13 H15 N5 O2 S
• SMILES: c1(cc(nc(n1)SCC(=O)Nc1cccc(c1)OC)N)N
• Title of publication: Crystal structures of 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(2,4-dimethylphenyl)acetamide and 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(3-methoxyphenyl)acetamide
• Authors of publication: Choudhury, Manisha; Viswanathan, Vijayan; Timiri, Ajay Kumar; Sinha, Barij Nayan; Jayaprakash, Venkatesan; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 996 - 1000
• a: 8.014 ± 0.005 Å
• b: 8.724 ± 0.005 Å
• c: 12.068 ± 0.005 Å
• α: 106.561 ± 0.005°
• β: 97.888 ± 0.005°
• γ: 110.461 ± 0.005°
• Cell volume: 730.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes