Information card for entry 2242248

Structure parameters

• Chemical name: 2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(2,4-dimethylphenyl)acetamide
• Formula: C14 H17 N5 O S
• Calculated formula: C14 H17 N5 O S
• SMILES: S(c1nc(N)cc(n1)N)CC(=O)Nc1c(C)cc(cc1)C
• 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: 23.7716 ± 0.0006 Å
• b: 7.0073 ± 0.0002 Å
• c: 9.0909 ± 0.0002 Å
• α: 90°
• β: 90.086 ± 0.002°
• γ: 90°
• Cell volume: 1514.31 ± 0.07 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: 0.058
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes