Information card for entry 4512813

Structure parameters

• Common name: Trimethoprim
• Chemical name: 5-(3, 4, 5-Trimethoxybenzyl)-2, 4-pyrimidinediamine
• Formula: C14 H18 N4 O3
• Calculated formula: C14 H18 N4 O3
• SMILES: O(c1c(OC)cc(Cc2cnc(nc2N)N)cc1OC)C
• Title of publication: Tetramorphs of the Antibiotic Drug Trimethoprim: Characterization and Stability
• Authors of publication: Maddileti, D.; Swapna, Battini; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 1745
• a: 7.9202 ± 0.0008 Å
• b: 10.4378 ± 0.0011 Å
• c: 10.5434 ± 0.0011 Å
• α: 106.871 ± 0.001°
• β: 101.686 ± 0.002°
• γ: 111.823 ± 0.001°
• Cell volume: 725.51 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No