Information card for entry 4032429

Structure parameters

• Formula: C7 H8 N4 O S
• Calculated formula: C7 H8 N4 O S
• SMILES: s1nnc(C#N)c1N1CCOCC1
• 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: 11.449 ± 0.003 Å
• b: 9.3485 ± 0.0001 Å
• c: 17.637 ± 0.003 Å
• α: 90°
• β: 108.7 ± 0.004°
• γ: 90°
• Cell volume: 1788.1 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No