Information card for entry 7246784

Structure parameters

• Chemical name: TMP-26HBA
• Formula: C21 H24 N4 O7
• Calculated formula: C21 H24 N4 O7
• SMILES: O(C)c1c(OC)c(OC)cc(c1)Cc1c(nc([nH+]c1)N)N.Oc1cccc(O)c1C(=O)[O-]
• 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: 25.4626 ± 0.0013 Å
• b: 9.2831 ± 0.0004 Å
• c: 19.554 ± 0.0011 Å
• α: 90°
• β: 111.922 ± 0.006°
• γ: 90°
• Cell volume: 4287.8 ± 0.4 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No