Information card for entry 2241780

Structure parameters

• Chemical name: 2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(3-nitrophenyl)acetamide monohydrate
• Formula: C12 H14 N6 O4 S
• Calculated formula: C12 H14 N6 O4 S
• SMILES: S(c1nc(N)cc(N)n1)CC(=O)Nc1cccc(N(=O)=O)c1.O
• Title of publication: Crystal structures of 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(3-nitrophenyl)acetamide monohydrate and <i>N</i>-(2-chlorophenyl)-2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]acetamide
• Authors of publication: Subasri, S.; Timiri, Ajay Kumar; Barji, Nayan Sinha; Venkatesh, Jayaprakash; Vijayan, Viswanathan; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• Pages of publication: 1171 - 1175
• a: 7.2326 ± 0.0001 Å
• b: 14.3442 ± 0.0002 Å
• c: 14.094 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1462.19 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes