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Information card for entry 4034552
Preview
Coordinates | 4034552.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H24 N6 O2 S2 |
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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 Å3 |
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 |
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