Information card for entry 4036419

Structure parameters

• Chemical name: 2,4,9,9-Tetramethyl-11-oxo-12-phenyl-7,8,9,10,11,12- hexahydropyrimido[1',2':1,5][1,2,4]triazolo[3,4-b]quinazolin-5-ium perchlorate
• Formula: C22 H24 Cl N5 O5
• Calculated formula: C22 H24 Cl N5 O5
• SMILES: Cl(=O)(=O)(=O)[O-].N1C2=C(C(=O)CC(C2)(C)C)[C@H](n2c3nc(cc([n+]3nc12)C)C)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: 6.08 ± 0.002 Å
• b: 11.239 ± 0.004 Å
• c: 16.514 ± 0.007 Å
• α: 90°
• β: 93.52 ± 0.02°
• γ: 90°
• Cell volume: 1126.3 ± 0.7 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: 0.0581
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No