Information card for entry 2223131

Structure parameters

• Common name: 3-(2-Chloroethyl)-2-methyl-4<i>H</i>-pyrido[1,2-<i>a</i>] pyrimidinium-4-one picrate
• Chemical name: 3-(2-Chloroethyl)-2-methyl-4-oxo-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidinium 2,4,6-trinitrophenolate
• Formula: C17 H14 Cl N5 O8
• Calculated formula: C17 H14 Cl N5 O8
• SMILES: ClCCc1c(=O)n2c([nH+]c1C)cccc2.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O
• Title of publication: 3-(2-Chloroethyl)-2-methyl-4-oxo-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidinium 2,4,6-trinitrophenolate
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Hakim Al-Arique, Q. N. M.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2201 - o2202
• a: 7.2718 ± 0.0005 Å
• b: 12.8159 ± 0.0009 Å
• c: 19.94 ± 0.003 Å
• α: 90°
• β: 97.642 ± 0.009°
• γ: 90°
• Cell volume: 1841.8 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes