Information card for entry 4036418

Structure parameters

• Chemical name: 8,10-Dimethyl-2,4-diphenyl[1,2,4]triazolo[1,5-a:4,3-a']dipyrimidin-5-ium perchlorate
• Formula: C22 H18 Cl N5 O4
• Calculated formula: C22 H18 Cl N5 O4
• SMILES: Cl(=O)(=O)(=O)[O-].c1(cc(n2c3nc(cc([n+]3nc2n1)c1ccccc1)c1ccccc1)C)C
• Title of publication: Diversity Oriented Synthesis of Polycyclic Heterocycles through the Condensation of 2-Amino[1,2,4]triazolo[1,5-a]pyrimidines with 1,3-Diketones.
• Authors of publication: Pyatakov, Dmitry A.; Sokolov, Andrey N.; Astakhov, Alexander V.; Chernenko, Andrey Yu; Fakhrutdinov, Artem N.; Rybakov, Victor B.; Chernyshev, Vladimir V.; Chernyshev, Victor M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10694 - 10709
• a: 15.2394 ± 0.0007 Å
• b: 20.1577 ± 0.0012 Å
• c: 14.1744 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4354.3 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 0.779
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No