Information card for entry 4030342

Structure parameters

• Formula: C20 H14 N4 S
• Calculated formula: C20 H14 N4 S
• SMILES: S1N(c2ccccc2)C2=Nc3ccccc3N2C\1=N\c1ccccc1
• Title of publication: A one-pot multistep cyclization yielding thiadiazoloimidazole derivatives
• Authors of publication: Samanta, Debabrata; Rana, Anup; Bats, Jan W.; Schmittel, Michael
• Journal of publication: Beilstein Journal of Organic Chemistry
• Year of publication: 2014
• Journal volume: 10
• Pages of publication: 2989
• a: 11.9769 ± 0.0012 Å
• b: 6.797 ± 0.0007 Å
• c: 19.8608 ± 0.0019 Å
• α: 90°
• β: 90.491 ± 0.002°
• γ: 90°
• Cell volume: 1616.7 ± 0.3 ų
• Cell temperature: 186 ± 2 K
• Ambient diffraction temperature: 186 ± 2 K
• Number of distinct elements: 4
• 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: 0.1359
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No