Information card for entry 2215493

Structure parameters

• Common name: Trimethoprim 3,5-dinitrosalicylate
• Chemical name: 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidinium 2-hydroxy-3,5-dinitrobenzoate
• Formula: C21 H22 N6 O10
• Calculated formula: C21 H22 N6 O10
• SMILES: O(c1cc(Cc2c(nc([nH+]c2)N)N)cc(OC)c1OC)C.O=C([O-])c1c(O)c(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Trimethoprimium 3,5-dinitrosalicylate
• Authors of publication: Annamalai Subashini; Ebenezer Samuel; Packianathan Thomas Muthiah; Gabriele Bocelli; Andrea Cantoni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4049 - o4049
• a: 20.928 ± 0.003 Å
• b: 4.898 ± 0.002 Å
• c: 22.869 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2344.2 ± 1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1901
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes