Information card for entry 2242072

Structure parameters

• Chemical name: <i>N</i>-(4-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: c1cc(ccc1NC(=O)CSc1nc(cc(n1)N)N)Cl
• 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: 18.2743 ± 0.0012 Å
• b: 7.4835 ± 0.0005 Å
• c: 19.8021 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2708.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes