Information card for entry 2242453

Structure parameters

• Chemical name: 2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(pyrazin-2-yl)acetamide
• Formula: C10 H11 N7 O S
• Calculated formula: C10 H11 N7 O S
• SMILES: S(c1nc(N)cc(N)n1)CC(=O)Nc1nccnc1
• Title of publication: Crystal structures and Hirshfeld surface analyses of 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(pyridin-2-yl)acetamide and 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(pyrazin-2-yl)acetamide
• Authors of publication: Choudhury, Manisha; Viswanathan, Vijayan; Timiri, Ajay Kumar; Sinha, Barij Nayan; Jeyaprakash, Venkatesan; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 718 - 723
• a: 12.1333 ± 0.0005 Å
• b: 8.1561 ± 0.0003 Å
• c: 12.8442 ± 0.0005 Å
• α: 90°
• β: 94.307 ± 0.003°
• γ: 90°
• Cell volume: 1267.48 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1718
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes