Information card for entry 4036420

Structure parameters

• Chemical name: 8,10-Dimethyl-2,4-diphenyl-3,4-dihydro-2H- [1,2,4]triazolo[1,5-a:4,3-a']dipyrimidine
• Formula: C22 H21 N5
• Calculated formula: C22 H21 N5
• SMILES: n12C3=N[C@@H](C[C@@H](N3N=c1nc(cc2C)C)c1ccccc1)c1ccccc1.n12C3=N[C@H](C[C@H](N3N=c1nc(cc2C)C)c1ccccc1)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: 10.1218 ± 0.0004 Å
• b: 11.7847 ± 0.0005 Å
• c: 17.5742 ± 0.0007 Å
• α: 108.518 ± 0.003°
• β: 90.912 ± 0.003°
• γ: 110.463 ± 0.003°
• Cell volume: 1843.21 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No