Information card for entry 2021072

Structure parameters

• Common name: Trimethoprimium anthracene-9-carboxylate sesquihydrate
• Chemical name: 2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium anthracene-9-carboxylate sesquihydrate
• Formula: C29 H31 N4 O6.5
• Calculated formula: C29 H31 N4 O6.5
• SMILES: [nH+]1c(N)nc(N)c(c1)Cc1cc(OC)c(OC)c(OC)c1.[O-]C(=O)c1c2ccccc2cc2ccccc12.O.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: 11.168 ± 0.0005 Å
• b: 16.1913 ± 0.0005 Å
• c: 16.2434 ± 0.0005 Å
• α: 106.203 ± 0.003°
• β: 101.386 ± 0.003°
• γ: 90.029 ± 0.003°
• Cell volume: 2760.2 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1053
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes