Information card for entry 7216421

Structure parameters

• Common name: Furosemide potassuium salt monohydrate
• Formula: C12 H12 Cl K N2 O6 S
• Calculated formula: C12 H12 Cl K N2 O6 S
• SMILES: Clc1c(S(=O)(=O)N)cc(c(NCc2occc2)c1)C(=O)[O-].[K+].O
• Title of publication: High solubility crystalline hydrates of Na and K furosemide salts
• Authors of publication: Rao Khandavilli, U. B.; Gangavaram, Swarupa; Rajesh Goud, N.; Cherukuvada, Suryanarayan; Raghavender, S.; Nangia, Ashwini; Manjunatha, Sulur G.; Nambiar, Sudhir; Pal, Sharmistha
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 4842
• a: 18.8967 ± 0.001 Å
• b: 11.1734 ± 0.0006 Å
• c: 7.3056 ± 0.0004 Å
• α: 90°
• β: 91.346 ± 0.005°
• γ: 90°
• Cell volume: 1542.08 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.091
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.2237
• Weighted residual factors for all reflections included in the refinement: 0.2326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No