Information card for entry 1549229

Structure parameters

• Common name: Triamterene, acetic acid and DMSO
• Chemical name: Triamterenium acetate, DMSO solvate
• Formula: C16 H21 N7 O3 S
• Calculated formula: C16 H21 N7 O3 S
• SMILES: [nH+]1c(N)nc(N)c2nc(c(N)nc12)c1ccccc1.S(=O)(C)C.C(=O)(C)[O-]
• 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: 10.8022 ± 0.0002 Å
• b: 13.9084 ± 0.0002 Å
• c: 14.6076 ± 0.0003 Å
• α: 115.284 ± 0.001°
• β: 109.088 ± 0.002°
• γ: 90.525 ± 0.001°
• Cell volume: 1846.65 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No