Information card for entry 4034551

Structure parameters

• Formula: C13 H16 F N5 O2 S2
• Calculated formula: C13 H16 F N5 O2 S2
• SMILES: s1nnc(c1N(CC)CC)/C(=N/S(=O)(=O)c1ccc(F)cc1)N
• Title of publication: Water/Alkali-Catalyzed Reactions of Azides with 2-Cyanothioacetamides. Eco-Friendly Synthesis of Monocyclic and Bicyclic 1,2,3-Thiadiazole-4-carbimidamides and 5-Amino-1,2,3-triazole-4-carbothioamides.
• Authors of publication: Filimonov, Valeriy O.; Dianova, Lidia N.; Beryozkina, Tetyana V.; Mazur, Dmitrii; Beliaev, Nikolai A.; Volkova, Natalia N.; Ilkin, Vladimir G.; Dehaen, Wim; Lebedev, Albert T.; Bakulev, Vasiliy A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13430 - 13446
• a: 8.9035 ± 0.0005 Å
• b: 10.0161 ± 0.0007 Å
• c: 10.3084 ± 0.0007 Å
• α: 90.185 ± 0.006°
• β: 108.341 ± 0.005°
• γ: 112.269 ± 0.006°
• Cell volume: 799.62 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No