Information card for entry 2221686

Structure parameters

• Common name: torasemide
• Chemical name: 4-(3-Methylanilino)-<i>N</i>-[<i>N</i>-(1-methylethyl)carbamoyl]pyridinium-3- sulfonamidate
• Formula: C16 H20 N4 O3 S
• Calculated formula: C16 H20 N4 O3 S
• SMILES: c1(cc[nH+]cc1S(=O)([O-])=NC(=O)NC(C)C)Nc1cc(ccc1)C
• Title of publication: 4-(3-Methylanilino)-<i>N</i>-[<i>N</i>-(1-methylethyl)carbamoyl]pyridinium-3-sulfonamidate (torasemide T‒N): a low temperature redetermination
• Authors of publication: Bartolucci, Gianluca; Bruni, Bruno; Coran, Silvia A.; Di Vaira, Massimo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o972 - o973
• a: 11.3378 ± 0.0001 Å
• b: 18.9055 ± 0.0001 Å
• c: 16.4958 ± 0.0001 Å
• α: 90°
• β: 94.273 ± 0.001°
• γ: 90°
• Cell volume: 3525.99 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes