Information card for entry 7246782

Structure parameters

• Formula: C19 H22 N6 O7
• Calculated formula: C19 H22 N6 O7
• SMILES: O=C1NC(=O)NC(=C1)C(=O)[O-].O(c1cc(Cc2c[nH+]c(nc2N)N)cc(OC)c1OC)C
• Title of publication: Enhancing the dissolution and bacteriostatic activity of trimethoprim through salt formation
• Authors of publication: Hu, Xingchen; Xiao, Yuntian; Qi, Luguang; Bai, Yunhe; Sun, Ying; Ye, Yang; Xie, Chuang
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 23
• Pages of publication: 3445 - 3459
• a: 7.0878 ± 0.0006 Å
• b: 7.5969 ± 0.0007 Å
• c: 18.9464 ± 0.0014 Å
• α: 91.152 ± 0.007°
• β: 98.566 ± 0.007°
• γ: 103.763 ± 0.008°
• Cell volume: 978.19 ± 0.15 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 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: 0.1172
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1892
• Weighted residual factors for all reflections included in the refinement: 0.2146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No