Information card for entry 4034550

Structure parameters

• Formula: C13 H17 N7 O3 S
• Calculated formula: C13 H17 N7 O3 S
• SMILES: s1nnc(c1N1CCOCC1)C(=N\c1n(c(=O)n(c(=O)c1)C)C)/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: 13.752 ± 0.002 Å
• b: 10.6347 ± 0.001 Å
• c: 12.4145 ± 0.0018 Å
• α: 90°
• β: 114.16 ± 0.018°
• γ: 90°
• Cell volume: 1656.6 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.1289
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No