Information card for entry 2242053

Structure parameters

• Chemical name: 2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(4-fluorophenyl)acetamide
• Formula: C12 H12 F N5 O S
• Calculated formula: C12 H12 F N5 O S
• SMILES: c1(ccc(cc1)NC(=O)CSc1nc(cc(n1)N)N)F
• 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: 21.7358 ± 0.0007 Å
• b: 7.3726 ± 0.0003 Å
• c: 8.4487 ± 0.0003 Å
• α: 90°
• β: 93.092 ± 0.001°
• γ: 90°
• Cell volume: 1351.93 ± 0.09 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: 0.0443
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes