Information card for entry 4036422

Structure parameters

• Chemical name: 10,10-Dimethyl-8-oxo-7-phenyl-7,8,9,10,11,12-hexahydropyrimido[1',2':2,3] [1,2,4]triazolo[5,1-b]quinazolin-6-ium perchlorate
• Formula: C20 H20 Cl N5 O5
• Calculated formula: C20 H20 Cl N5 O5
• SMILES: Cl(=O)(=O)(=O)[O-].N1C2=C(C(=O)CC(C2)(C)C)C(n2[n+]3cccnc3nc12)c1ccccc1
• 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: 35.671 ± 0.008 Å
• b: 11.8593 ± 0.0017 Å
• c: 11.2791 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4771.4 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No