Information card for entry 7204595

Structure parameters

• Common name: Trimethoprim sulfanilate monohydrate
• Chemical name: [2,4-diamino-5-(3',4',5'-trimethoxybenzyl pyrimidinium)] 4-aminobenzene sulfonate
• Formula: C20 H27 N5 O7 S
• Calculated formula: C20 H27 N5 O7 S
• SMILES: S(=O)(=O)([O-])c1ccc(N)cc1.O(c1c(OC)cc(cc1OC)Cc1c(nc([nH+]c1)N)N)C.O
• Title of publication: Supramolecular organisation via hydrogen bonding in trimethoprim sulfonate salts
• Authors of publication: Baskar Raj, S.; Sethuraman, V.; Francis, S.; Hemamalini, M.; Muthiah, P. Thomas; Bocelli, G.; Cantoni, A.; Rychlewska, U.; Warzajtis, B.
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 15
• Pages of publication: 70
• a: 17.855 ± 0.004 Å
• b: 6.136 ± 0.01 Å
• c: 21.349 ± 0.004 Å
• α: 90°
• β: 109.08 ± 0.003°
• γ: 90°
• Cell volume: 2210 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0822
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No