Information card for entry 2242052

Structure parameters

• Chemical name: 2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(naphthalen-1-yl)acetamide
• Formula: C16 H15 N5 O S
• Calculated formula: C16 H15 N5 O S
• SMILES: Nc1cc(nc(n1)SCC(=O)Nc1c2c(ccc1)cccc2)N
• Title of publication: Crystal structures of 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(naphthalen-1-yl)acetamide and 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(4-fluorophenyl)acetamide
• Authors of publication: Subasri, S.; Kumar, Timiri Ajay; Sinha, Barij Nayan; Jayaprakash, Venkatesan; Viswanathan, Vijayan; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 306 - 309
• a: 25.1895 ± 0.0016 Å
• b: 6.9411 ± 0.0004 Å
• c: 8.9697 ± 0.0006 Å
• α: 90°
• β: 90.943 ± 0.004°
• γ: 90°
• Cell volume: 1568.08 ± 0.17 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: 0.1137
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes