Information card for entry 7207652

Structure parameters

• Formula: C17 H25 K N2 O8 S
• Calculated formula: C17 H25 K N2 O8 S
• SMILES: [K+].O=S(=O)(N)c1cc(C(=O)[O-])cc(c1Oc1ccccc1)NCCCC.O.O.O
• Title of publication: Sodium and potassium salts of bumetanide trihydrate: Impact of counterion on structure, aqueous solubility and dehydration kinetics
• Authors of publication: Ong, Winston; Cheung, Eugene Y.; Schultz, Karen A.; Smith, Cartney; Bourassa, James; Hickey, Magali B.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2428
• a: 45.797 ± 0.002 Å
• b: 5.4342 ± 0.0003 Å
• c: 17.5936 ± 0.0009 Å
• α: 90°
• β: 102.16 ± 0.003°
• γ: 90°
• Cell volume: 4280.3 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0355
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No