Information card for entry 2200985

Structure parameters

• Common name: trimethoprim salicylate methanol solvate
• Formula: C22 H28 N4 O7
• Calculated formula: C22 H28 N4 O7
• SMILES: O(c1cc(Cc2c(nc([nH+]c2)N)N)cc(OC)c1OC)C.[O-]C(=O)c1c(O)cccc1.OC
• Title of publication: N—H···N hydrogen bonds in trimethoprim salicylate methanol solvate [trimethoprim is 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine]
• Authors of publication: Panneerselvam, Pathus; Stanley, Nithianantham; Thomas Muthiah, Packianathan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o180 - o182
• a: 10.0139 ± 0.0019 Å
• b: 10.26 ± 0.0019 Å
• c: 11.984 ± 0.009 Å
• α: 105.93 ± 0.03°
• β: 109.17 ± 0.05°
• γ: 92.5 ± 0.02°
• Cell volume: 1106.1 ± 1 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: 0.0839
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.2038
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.648
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes