Information card for entry 4509914

Structure parameters

• Formula: C18 H17 Cl N4 O6 S
• Calculated formula: C18 H17 Cl N4 O6 S
• SMILES: Clc1cc(NCc2occc2)c(cc1S(=O)(=O)N)C(=O)O.O=C(N)c1cnccc1
• Title of publication: Furosemide Cocrystals: Structures, Hydrogen Bonding, and Implications for Properties
• Authors of publication: Harriss, Bethany I.; Vella-Zarb, Liana; Wilson, Claire; Evans, Ivana Radosavljevic
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 783
• a: 4.8206 ± 0.0003 Å
• b: 20.6135 ± 0.0014 Å
• c: 19.1406 ± 0.0012 Å
• α: 90°
• β: 93.291 ± 0.002°
• γ: 90°
• Cell volume: 1898.9 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9293
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No