Information card for entry 4032123

Structure parameters

• Formula: C12 H8 F N3 S2
• Calculated formula: C12 H8 F N3 S2
• SMILES: s1cccc1c1nc(nc(c1F)c1sccc1)N
• Title of publication: Ag-Assisted Fluorination of Unprotected 4,6-Disubstituted 2-Aminopyrimidines with Selectfluor.
• Authors of publication: Wang, Chenxi; Cai, Juewang; Zhang, Min; Zhao, Xiaoming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 2
• Pages of publication: 1260 - 1265
• a: 13.3403 ± 0.0016 Å
• b: 5.1091 ± 0.0006 Å
• c: 18.453 ± 0.002 Å
• α: 90°
• β: 109.944 ± 0.004°
• γ: 90°
• Cell volume: 1182.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No