Information card for entry 2011896

Structure parameters

• Common name: Trimethorprim maleate
• Formula: C18 H22 N4 O7
• Calculated formula: C18 H22 N4 O7
• SMILES: O(c1cc(cc(OC)c1OC)Cc1c(nc([nH+]c1)N)N)C.OC(=O)/C=C/C(=O)[O-]
• Title of publication: Aminopyrimidine‒carboxyl(ate) interactions in trimethoprim maleate, an antifolate drug
• Authors of publication: Prabakaran, Ponraj; Justin Robert, Jebamony; Thomas Muthiah, Packianathan; Bocelli, Gabriele; Righi, Lara
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 459 - 461
• a: 28.485 ± 0.002 Å
• b: 12.964 ± 0.003 Å
• c: 5.413 ± 0.002 Å
• α: 90°
• β: 93.27 ± 0.03°
• γ: 90°
• Cell volume: 1995.7 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1465
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.2569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes