Information card for entry 4032428

Structure parameters

• Formula: C15 H19 N5 O2 S2
• Calculated formula: C15 H19 N5 O2 S2
• SMILES: S(=O)(=O)(/N=C(\N)c1nnsc1N1CCCCC1)c1ccc(C)cc1
• Title of publication: Switchable Synthesis of 4,5-Functionalized 1,2,3-Thiadiazoles and 1,2,3-Triazoles from 2-Cyanothioacetamides under Diazo Group Transfer Conditions.
• Authors of publication: Filimonov, Valeriy O.; Dianova, Lidia N.; Galata, Kristina A.; Beryozkina, Tetyana V.; Novikov, Mikhail S.; Berseneva, Vera S.; Eltsov, Oleg S.; Lebedev, Albert T.; Slepukhin, Pavel A.; Bakulev, Vasiliy A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 8
• Pages of publication: 4056 - 4071
• a: 10.0324 ± 0.0009 Å
• b: 17.4049 ± 0.0012 Å
• c: 10.1453 ± 0.0006 Å
• α: 90°
• β: 101.401 ± 0.007°
• γ: 90°
• Cell volume: 1736.5 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No