Information card for entry 2241781

Structure parameters

• Chemical name: <i>N</i>-(2-Chlorophenyl)-2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]acetamide
• Formula: C12 H12 Cl N5 O S
• Calculated formula: C12 H12 Cl N5 O S
• SMILES: Clc1c(NC(=O)CSc2nc(N)cc(N)n2)cccc1
• 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: 7.2528 ± 0.0002 Å
• b: 7.6249 ± 0.0003 Å
• c: 13.0649 ± 0.0004 Å
• α: 91.41 ± 0.002°
• β: 105.924 ± 0.002°
• γ: 94.647 ± 0.002°
• Cell volume: 691.68 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes