Information card for entry 4036421

Structure parameters

• Chemical name: 9-(Ethoxycarbonyl)-2,3,4,8-tetramethyl-10-phenyl-7,10- dihydro[1,2,4]triazolo[1,5-a:4,3-a']dipyrimidin-5-ium perchlorate
• Formula: C21 H24 Cl N5 O6
• Calculated formula: C21 H24 Cl N5 O6
• SMILES: Cl(=O)(=O)(=O)[O-].n1c(c(c(n2nc3NC(=C([C@H]([n+]3c12)c1ccccc1)C(=O)OCC)C)C)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: 6.358 ± 0.003 Å
• b: 11.396 ± 0.005 Å
• c: 16.064 ± 0.006 Å
• α: 90°
• β: 97.12 ± 0.02°
• γ: 90°
• Cell volume: 1155 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No