Information card for entry 4037816

Structure parameters

• Formula: C14 H12 F2 N4 S2
• Calculated formula: C14 H12 F2 N4 S2
• SMILES: S(c1n(c2ncnc(SC)c2n1)CC)c1cc(F)c(F)cc1
• Title of publication: Direct Sulfenylation of the Purines C8-H Bond with Thiophenols.
• Authors of publication: Jiang, Wei; Zhuge, Juanping; Li, Jianxiao; Histand, Gary; Lin, Dongen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 8.0145 ± 0.0007 Å
• b: 8.3149 ± 0.0006 Å
• c: 11.3067 ± 0.0009 Å
• α: 104.662 ± 0.007°
• β: 93.314 ± 0.007°
• γ: 98.017 ± 0.007°
• Cell volume: 718.4 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No