Information card for entry 2238594

Structure parameters

• Chemical name: 2-Amino-5-methyl-3-(2-oxo-2-phenylethyl)-7-phenyl-4,5,6,7-tetrahydro-3<i>H</i>-[1,2,4]triazolo[1,5-<i>a</i>]pyrimidin-8-ium bromide ethanol monosolvate
• Formula: C22 H28 Br N5 O2
• Calculated formula: C22 H28 Br N5 O2
• SMILES: [Br-].O=C(Cn1c2[n+](nc1N)[C@H](C[C@H](N2)C)c1ccccc1)c1ccccc1.OCC.[Br-].O=C(Cn1c2[n+](nc1N)[C@@H](C[C@@H](N2)C)c1ccccc1)c1ccccc1.OCC
• Title of publication: 2-Amino-5-methyl-3-(2-oxo-2-phenylethyl)-7-phenyl-4,5,6,7-tetrahydro-3<i>H</i>-[1,2,4]triazolo[1,5-<i>a</i>]pyrimidin-8-ium bromide ethanol monosolvate
• Authors of publication: Chernyshev, Victor M.; Pyatakov, Dmitriy A.; Suponitsky, Kyrill Yu.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1586 - o1587
• a: 10.7471 ± 0.0013 Å
• b: 13.3261 ± 0.0016 Å
• c: 15.5792 ± 0.0019 Å
• α: 90°
• β: 95.735 ± 0.002°
• γ: 90°
• Cell volume: 2220 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No