Information card for entry 2204690

Structure parameters

• Common name: Trimethoprim hydrogenmalonate
• Chemical name: 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidinium hydrogen malonate
• Formula: C17 H22 N4 O7
• Calculated formula: C17 H22 N4 O7
• SMILES: O(c1cc(Cc2c(nc([nH+]c2)N)N)cc(OC)c1OC)C.[O-]C(=O)CC(=O)O
• Title of publication: Trimethoprim‒hydrogen malonate (1/1)
• Authors of publication: Madhukar Hemamalini; Packianathan Thomas Muthiah; Ray J. Butcher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2350 - o2352
• a: 8.4851 ± 0.0002 Å
• b: 8.6566 ± 0.0002 Å
• c: 13.6425 ± 0.0003 Å
• α: 106.36 ± 0.003°
• β: 91.712 ± 0.002°
• γ: 92.95 ± 0.003°
• Cell volume: 959.19 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes