Information card for entry 4034552

Structure parameters

• Formula: C13 H24 N6 O2 S2
• Calculated formula: C13 H24 N6 O2 S2
• SMILES: S(=O)(=O)(C)Nc1c([n-]nn1)C(=S)N1CCCCC1.C1[NH2+]CCC1
• 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: 8.53 ± 0.006 Å
• b: 9.037 ± 0.004 Å
• c: 23.329 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1798.3 ± 1.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No