Information card for entry 2021068

Structure parameters

• Common name: Trimethoprimium 2,5-dichlorothiophene-3-carboxylate monohydrate
• Chemical name: 2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium 2,5-dichlorothiophene-3-carboxylate
• Formula: C19 H20 Cl2 N4 O5 S
• Calculated formula: C19 H20 Cl2 N4 O5 S
• SMILES: s1c(Cl)c(cc1Cl)C(=O)[O-].O(c1cc(Cc2c(nc([nH+]c2)N)N)cc(OC)c1OC)C
• Title of publication: Supramolecular hydrogen-bonding patterns in salts of the antifolate drugs trimethoprim and pyrimethamine
• Authors of publication: Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• a: 7.003 ± 0.0003 Å
• b: 28.2985 ± 0.0015 Å
• c: 11.507 ± 0.0006 Å
• α: 90°
• β: 106.08 ± 0.005°
• γ: 90°
• Cell volume: 2191.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0716
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes