Information card for entry 4512814

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(cc1OC)Cc1cnc(N)nc1N)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: 18.25 ± 0.002 Å
• b: 5.958 ± 0.0007 Å
• c: 12.7527 ± 0.0014 Å
• α: 90°
• β: 93.969 ± 0.002°
• γ: 90°
• Cell volume: 1383.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No