Information card for entry 1549234

Structure parameters

• Common name: Triamterene, nicotinic acid and DMSO
• Chemical name: Triamterenium nicotinate, Triamterene and DMSO solvate
• Formula: C34 H39 N15 O4 S2
• Calculated formula: C34 H39 N15 O4 S2
• SMILES: [nH+]1c(N)nc(N)c2nc(c(N)nc12)c1ccccc1.n1c(N)nc(N)c2nc(c(N)nc12)c1ccccc1.C(=O)([O-])c1cccnc1.S(=O)(C)C.S(=O)(C)C
• Title of publication: Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules
• Authors of publication: Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William
• Journal of publication: IUCrJ
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 3
• a: 14.8461 ± 0.0002 Å
• b: 12.3081 ± 0.0003 Å
• c: 21.285 ± 0.0005 Å
• α: 90°
• β: 105.176 ± 0.001°
• γ: 90°
• Cell volume: 3753.71 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No