Information card for entry 2012876

Structure parameters

• Common name: Trimethorprim formate
• Chemical name: 2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium formate
• Formula: C15 H20 N4 O5
• Calculated formula: C15 H20 N4 O5
• SMILES: O(c1cc(cc(OC)c1OC)Cc1c(nc([nH+]c1)N)N)C.[O-]C=O
• Title of publication: A pseudo-quadruple hydrogen-bonding motif consisting of six N—H···O hydrogen bonds in trimethoprim formate
• Authors of publication: Umadevi, Balakrishnan; Prabakaran, Ponraj; Muthiah, Packianathan Thomas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o510 - o512
• a: 17.555 ± 0.002 Å
• b: 11.708 ± 0.002 Å
• c: 16.696 ± 0.008 Å
• α: 90°
• β: 92.43 ± 0.03°
• γ: 90°
• Cell volume: 3428.5 ± 1.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 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: 0.065
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes