Information card for entry 2242073

Structure parameters

• Chemical name: <i>N</i>-(3-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: c1(cc(N)nc(n1)SCC(=O)Nc1cccc(c1)Cl)N
• Title of publication: Crystal structures of <i>N</i>-(4-chlorophenyl)-2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]acetamide and <i>N</i>-(3-chlorophenyl)-2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]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: 4
• Pages of publication: 467 - 471
• a: 18.22 ± 0.002 Å
• b: 8.118 ± 0.0012 Å
• c: 19.628 ± 0.002 Å
• α: 90°
• β: 108.761 ± 0.008°
• γ: 90°
• Cell volume: 2748.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.122
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes