Information card for entry 2200672

Structure parameters

• Common name: Trimethoprim sulfate trihydrate
• Formula: C28 H44 N8 O13 S
• Calculated formula: C28 H44 N8 O13 S
• SMILES: O(c1cc(Cc2c(nc([nH+]c2)N)N)cc(OC)c1OC)C.O(c1cc(Cc2c(nc([nH+]c2)N)N)cc(OC)c1OC)C.S(=O)(=O)([O-])[O-].O.O.O
• Title of publication: Hydrogen bonding patterns in trimethoprim sulfate trihydrate [trimethoprim = 2,4-diamino-5-(3,4,5-methoxybenzyl)pyrimidine]
• Authors of publication: Thomas Muthiah, Packianathan; Umadevi, Balakrishnan; Stanley, Nithianantham; Shui, Xiugi; Eggleston, Drake S
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1179 - o1182
• a: 7.229 ± 0.001 Å
• b: 23.242 ± 0.001 Å
• c: 20.373 ± 0.001 Å
• α: 90°
• β: 98.59 ± 0.01°
• γ: 90°
• Cell volume: 3384.6 ± 0.5 ų
• Cell temperature: 293 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes