Information card for entry 2021069

Structure parameters

• Common name: Trimethoprimium 3-bromothiophene-2-carboxylate monohydrate
• Chemical name: 2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium 3-bromothiophene-2-carboxylate monohydrate
• Formula: C19 H23 Br N4 O6 S
• Calculated formula: C19 H23 Br N4 O6 S
• SMILES: Brc1c(scc1)C(=O)[O-].[nH+]1c(N)nc(N)c(c1)Cc1cc(OC)c(OC)c(OC)c1.O
• 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: 16.944 ± 0.0008 Å
• b: 6.8991 ± 0.0003 Å
• c: 19.7206 ± 0.0014 Å
• α: 90°
• β: 109.773 ± 0.007°
• γ: 90°
• Cell volume: 2169.4 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes