Information card for entry 2221685

Structure parameters

• Common name: torasemide methanol 0.25-solvate 0.25-hydrate
• Chemical name: 4-(3-Methylanilino)-<i>N</i>-[<i>N</i>-(1-methylethyl)carbamoyl]pyridinium-\ 3-sulfonamidate methanol 0.25-solvate 0.25-hydrate
• Formula: C65 H86 N16 O14 S4
• Calculated formula: C16.25 H21.5 N4 O3.5 S
• Title of publication: 4-(3-Methylanilino)-<i>N</i>-[<i>N</i>-(1-methylethyl)carbamoyl]pyridinium-3-sulfonamidate (torasemide) methanol 0.25-solvate 0.25-hydrate
• 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: o970 - o971
• a: 16.8477 ± 0.0002 Å
• b: 11.5951 ± 0.0001 Å
• c: 20.3256 ± 0.0002 Å
• α: 90°
• β: 108.646 ± 0.001°
• γ: 90°
• Cell volume: 3762.21 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes