Information card for entry 2006261

Structure parameters

• Common name: Trimethoprim nitrate
• Chemical name: [2,4,-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine] nitrate.
• Formula: C14 H19 N5 O6
• Calculated formula: C14 H19 N5 O6
• SMILES: [nH+]1c(N)nc(N)c(c1)Cc1cc(OC)c(OC)c(OC)c1.N(=O)(=O)[O-]
• Title of publication: Hydrogen-Bonding Patterns in Trimethoprim Nitrate, an Antifolate Drug
• Authors of publication: Murugesan, S.; Thomas Muthiah, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 763 - 764
• a: 8.4247 ± 0.0007 Å
• b: 9.482 ± 0.001 Å
• c: 10.634 ± 0.001 Å
• α: 93.565 ± 0.01°
• β: 104.462 ± 0.009°
• γ: 101.452 ± 0.008°
• Cell volume: 800.57 ± 0.14 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: 0.0671
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections: 0.1297
• Weighted residual factors for significantly intense reflections: 0.1219
• Goodness-of-fit parameter for all reflections: 1.134
• Goodness-of-fit parameter for significantly intense reflections: 1.217
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No